4-[4-[[(5S)-2-(4-chlorophenyl)-5-(1,1,1-trifluoro-2-methylpropan-2-yl)cyclohepten-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2S)-1,4-dioxan-2-yl]methylamino]-3-nitrophenyl]sulfonyl-2-(14-oxa-2,4,10-triazatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraen-10-yl)benzamide

C50H56ClF3N8O8S — CID 146404356

IUPAC4-[4-[[(5S)-2-(4-chlorophenyl)-5-(1,1,1-trifluoro-2-methylpropan-2-yl)cyclohepten-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2S)-1,4-dioxan-2-yl]methylamino]-3-nitrophenyl]sulfonyl-2-(14-oxa-2,4,10-triazatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraen-10-yl)benzamide
SMILESCC(C)([C@@H]1CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NC[C@H]5COCCO5)c([N+](=O)[O-])c4)c(N4CCCOc5nc6[nH]ccc6cc54)c3)CC2)=C(c2ccc(Cl)cc2)CC1)C(F)(F)F
InChIInChI=1S/C50H56ClF3N8O8S/c1-49(2,50(52,53)54)35-7-4-34(40(13-8-35)32-5-9-36(51)10-6-32)30-59-19-21-60(22-20-59)37-11-14-41(43(27-37)61-18-3-23-70-48-45(61)26-33-16-17-55-46(33)57-48)47(63)58-71(66,67)39-12-15-42(44(28-39)62(64)65)56-29-38-31-68-24-25-69-38/h5-6,9-12,14-17,26-28,35,38,56H,3-4,7-8,13,18-25,29-31H2,1-2H3,(H,55,57)(H,58,63)/t35-,38+/m1/s1
InChIKeyXAYHOLTUKZIAAP-UXMGRTHOSA-N
MW1021.56 g/mol
LogP9.35
Rot. Bonds13

About 4-[4-[[(5S)-2-(4-chlorophenyl)-5-(1,1,1-trifluoro-2-methylpropan-2-yl)cyclohepten-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2S)-1,4-dioxan-2-yl]methylamino]-3-nitrophenyl]sulfonyl-2-(14-oxa-2,4,10-triazatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraen-10-yl)benzamide

4-[4-[[(5S)-2-(4-chlorophenyl)-5-(1,1,1-trifluoro-2-methylpropan-2-yl)cyclohepten-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2S)-1,4-dioxan-2-yl]methylamino]-3-nitrophenyl]sulfonyl-2-(14-oxa-2,4,10-triazatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraen-10-yl)benzamide (PubChem CID 146404356) has the molecular formula C50H56ClF3N8O8S and a molecular weight of 1021.56 g/mol. Its IUPAC name is 4-[4-[[(5S)-2-(4-chlorophenyl)-5-(1,1,1-trifluoro-2-methylpropan-2-yl)cyclohepten-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2S)-1,4-dioxan-2-yl]methylamino]-3-nitrophenyl]sulfonyl-2-(14-oxa-2,4,10-triazatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraen-10-yl)benzamide.

Molecular Properties

Compound Name4-[4-[[(5S)-2-(4-chlorophenyl)-5-(1,1,1-trifluoro-2-methylpropan-2-yl)cyclohepten-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2S)-1,4-dioxan-2-yl]methylamino]-3-nitrophenyl]sulfonyl-2-(14-oxa-2,4,10-triazatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraen-10-yl)benzamide
PubChem CID146404356
Molecular FormulaC50H56ClF3N8O8S
Molecular Weight1021.56 g/mol
Exact Mass1020.36
IUPAC Name4-[4-[[(5S)-2-(4-chlorophenyl)-5-(1,1,1-trifluoro-2-methylpropan-2-yl)cyclohepten-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2S)-1,4-dioxan-2-yl]methylamino]-3-nitrophenyl]sulfonyl-2-(14-oxa-2,4,10-triazatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraen-10-yl)benzamide
SMILESCC(C)([C@@H]1CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NC[C@H]5COCCO5)c([N+](=O)[O-])c4)c(N4CCCOc5nc6[nH]ccc6cc54)c3)CC2)=C(c2ccc(Cl)cc2)CC1)C(F)(F)F
InChIInChI=1S/C50H56ClF3N8O8S/c1-49(2,50(52,53)54)35-7-4-34(40(13-8-35)32-5-9-36(51)10-6-32)30-59-19-21-60(22-20-59)37-11-14-41(43(27-37)61-18-3-23-70-48-45(61)26-33-16-17-55-46(33)57-48)47(63)58-71(66,67)39-12-15-42(44(28-39)62(64)65)56-29-38-31-68-24-25-69-38/h5-6,9-12,14-17,26-28,35,38,56H,3-4,7-8,13,18-25,29-31H2,1-2H3,(H,55,57)(H,58,63)/t35-,38+/m1/s1
InChIKeyXAYHOLTUKZIAAP-UXMGRTHOSA-N
XLogP9.35
TPSA184.50 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001021.56
LogP ≤ 59.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-[4-[[(5S)-2-(4-chlorophenyl)-5-(1,1,1-trifluoro-2-methylpropan-2-yl)cyclohepten-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2S)-1,4-dioxan-2-yl]methylamino]-3-nitrophenyl]sulfonyl-2-(14-oxa-2,4,10-triazatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraen-10-yl)benzamide with MolForge

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Related Compounds

4-[4-[[2-(4-chlorophenyl)cyclohepten-1-yl]methyl]piperazin-1-yl]-N-[4-(1,4-dioxan-2-ylmethylamino)-3-nitrophenyl]sulfonyl-2-(14-oxa-2,4,10-triazatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraen-10-yl)benzamide
CID 176624843
4-[4-[[2-(4-chlorophenyl)-5,5-difluorocyclohepten-1-yl]methyl]piperazin-1-yl]-N-[4-(1,4-dioxan-2-ylmethylamino)-3-nitrophenyl]sulfonyl-2-(14-oxa-2,4,10-triazatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraen-10-yl)benzamide
CID 176624836
4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-1,4-dioxan-2-yl]methylamino]-3-nitrophenyl]sulfonyl-2-(14-oxa-2,4,10-triazatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraen-10-yl)benzamide
CID 146663563
4-[4-[[6-(4-chlorophenyl)-2-oxaspiro[3.5]non-6-en-7-yl]methyl]piperazin-1-yl]-N-[4-[[(2S)-1,4-dioxan-2-yl]methylamino]-3-nitrophenyl]sulfonyl-2-(13-oxa-2,4,10-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5,7-tetraen-10-yl)benzamide
CID 146404430
4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-(oxan-3-ylmethylamino)phenyl]sulfonyl-2-(14-oxa-2,4,10-triazatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraen-10-yl)benzamide
CID 146663592
4-[4-[[2-(4-chlorophenyl)-4,4-difluorocyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-(14-oxa-2,4,10-triazatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraen-10-yl)benzamide
CID 146663572
4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2S)-1,4-dioxan-2-yl]methylamino]-3-nitrophenyl]sulfonyl-2-[(13R)-13-methyl-14-oxa-2,4,10-triazatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraen-10-yl]benzamide
CID 146663543
4-[4-[[4,4-dimethyl-2-[4-(trifluoromethyl)-1-bicyclo[2.2.2]octanyl]cyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-(1,4-dioxan-2-ylmethylamino)-3-nitrophenyl]sulfonyl-2-(14-oxa-2,4,10-triazatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraen-10-yl)benzamide
CID 176624868
4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(1-hydroxy-1-oxo-1λ5-phosphinan-4-yl)methylamino]-3-nitrophenyl]sulfonyl-2-(14-oxa-2,4,10-triazatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraen-10-yl)benzamide
CID 146404211
4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-(oxan-3-ylmethylamino)phenyl]sulfonyl-2-(13-oxa-2,4,10-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5,7-tetraen-10-yl)benzamide
CID 146404411
4-[4-[[2-[4-(dimethylamino)-1-bicyclo[2.2.1]heptanyl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-(1,4-dioxan-2-ylmethylamino)-3-nitrophenyl]sulfonyl-2-(14-oxa-2,4,10-triazatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraen-10-yl)benzamide
CID 176624831
4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[12-(hydroxymethyl)-14-oxa-2,4,10-triazatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraen-10-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylbenzamide
CID 146404261

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[(5S)-2-(4-chlorophenyl)-5-(1,1,1-trifluoro-2-methylpropan-2-yl)cyclohepten-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2S)-1,4-dioxan-2-yl]methylamino]-3-nitrophenyl]sulfonyl-2-(14-oxa-2,4,10-triazatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraen-10-yl)benzamide?
The IUPAC name of 4-[4-[[(5S)-2-(4-chlorophenyl)-5-(1,1,1-trifluoro-2-methylpropan-2-yl)cyclohepten-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2S)-1,4-dioxan-2-yl]methylamino]-3-nitrophenyl]sulfonyl-2-(14-oxa-2,4,10-triazatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraen-10-yl)benzamide (CID 146404356) is 4-[4-[[(5S)-2-(4-chlorophenyl)-5-(1,1,1-trifluoro-2-methylpropan-2-yl)cyclohepten-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2S)-1,4-dioxan-2-yl]methylamino]-3-nitrophenyl]sulfonyl-2-(14-oxa-2,4,10-triazatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraen-10-yl)benzamide.
What is the SMILES notation for 4-[4-[[(5S)-2-(4-chlorophenyl)-5-(1,1,1-trifluoro-2-methylpropan-2-yl)cyclohepten-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2S)-1,4-dioxan-2-yl]methylamino]-3-nitrophenyl]sulfonyl-2-(14-oxa-2,4,10-triazatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraen-10-yl)benzamide?
The canonical SMILES for 4-[4-[[(5S)-2-(4-chlorophenyl)-5-(1,1,1-trifluoro-2-methylpropan-2-yl)cyclohepten-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2S)-1,4-dioxan-2-yl]methylamino]-3-nitrophenyl]sulfonyl-2-(14-oxa-2,4,10-triazatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraen-10-yl)benzamide is CC(C)([C@@H]1CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NC[C@H]5COCCO5)c([N+](=O)[O-])c4)c(N4CCCOc5nc6[nH]ccc6cc54)c3)CC2)=C(c2ccc(Cl)cc2)CC1)C(F)(F)F.
What is the InChIKey of 4-[4-[[(5S)-2-(4-chlorophenyl)-5-(1,1,1-trifluoro-2-methylpropan-2-yl)cyclohepten-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2S)-1,4-dioxan-2-yl]methylamino]-3-nitrophenyl]sulfonyl-2-(14-oxa-2,4,10-triazatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraen-10-yl)benzamide?
The InChIKey is XAYHOLTUKZIAAP-UXMGRTHOSA-N. The full InChI is InChI=1S/C50H56ClF3N8O8S/c1-49(2,50(52,53)54)35-7-4-34(40(13-8-35)32-5-9-36(51)10-6-32)30-59-19-21-60(22-20-59)37-11-14-41(43(27-37)61-18-3-23-70-48-45(61)26-33-16-17-55-46(33)57-48)47(63)58-71(66,67)39-12-15-42(44(28-39)62(64)65)56-29-38-31-68-24-25-69-38/h5-6,9-12,14-17,26-28,35,38,56H,3-4,7-8,13,18-25,29-31H2,1-2H3,(H,55,57)(H,58,63)/t35-,38+/m1/s1.
What are the key properties of 4-[4-[[(5S)-2-(4-chlorophenyl)-5-(1,1,1-trifluoro-2-methylpropan-2-yl)cyclohepten-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2S)-1,4-dioxan-2-yl]methylamino]-3-nitrophenyl]sulfonyl-2-(14-oxa-2,4,10-triazatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraen-10-yl)benzamide?
4-[4-[[(5S)-2-(4-chlorophenyl)-5-(1,1,1-trifluoro-2-methylpropan-2-yl)cyclohepten-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2S)-1,4-dioxan-2-yl]methylamino]-3-nitrophenyl]sulfonyl-2-(14-oxa-2,4,10-triazatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraen-10-yl)benzamide has a molecular weight of 1021.56 g/mol, XLogP of 9.35, 13 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[(5S)-2-(4-chlorophenyl)-5-(1,1,1-trifluoro-2-methylpropan-2-yl)cyclohepten-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2S)-1,4-dioxan-2-yl]methylamino]-3-nitrophenyl]sulfonyl-2-(14-oxa-2,4,10-triazatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraen-10-yl)benzamide is sourced from PubChem (CID 146404356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).