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

C46H49ClF2N8O8S — CID 176624836

About 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

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 (PubChem CID 176624836) has the molecular formula C46H49ClF2N8O8S and a molecular weight of 947.46 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 176624836
• Molecular Formula: C46H49ClF2N8O8S
• Molecular Weight: 947.46 g/mol
• Exact Mass: 946.31
• IUPAC Name: 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
• SMILES: O=C(NS(=O)(=O)c1ccc(NCC2COCCO2)c([N+](=O)[O-])c1)c1ccc(N2CCN(CC3=C(c4ccc(Cl)cc4)CCC(F)(F)CC3)CC2)cc1N1CCCOc2nc3[nH]ccc3cc21
• InChI: InChI=1S/C46H49ClF2N8O8S/c47-33-4-2-30(3-5-33)37-11-14-46(48,49)13-10-32(37)28-54-17-19-55(20-18-54)34-6-8-38(40(25-34)56-16-1-21-65-45-42(56)24-31-12-15-50-43(31)52-45)44(58)53-66(61,62)36-7-9-39(41(26-36)57(59)60)51-27-35-29-63-22-23-64-35/h2-9,12,15,24-26,35,51H,1,10-11,13-14,16-23,27-29H2,(H,50,52)(H,53,58)
• InChIKey: ISMHOIBGKKQYGX-UHFFFAOYSA-N
• XLogP: 7.78
• TPSA: 184.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	947.46
LogP ≤ 5	7.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is O=C(NS(=O)(=O)c1ccc(NCC2COCCO2)c([N+](=O)[O-])c1)c1ccc(N2CCN(CC3=C(c4ccc(Cl)cc4)CCC(F)(F)CC3)CC2)cc1N1CCCOc2nc3[nH]ccc3cc21.

What is the InChIKey of 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?

The InChIKey is ISMHOIBGKKQYGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H49ClF2N8O8S/c47-33-4-2-30(3-5-33)37-11-14-46(48,49)13-10-32(37)28-54-17-19-55(20-18-54)34-6-8-38(40(25-34)56-16-1-21-65-45-42(56)24-31-12-15-50-43(31)52-45)44(58)53-66(61,62)36-7-9-39(41(26-36)57(59)60)51-27-35-29-63-22-23-64-35/h2-9,12,15,24-26,35,51H,1,10-11,13-14,16-23,27-29H2,(H,50,52)(H,53,58).

What are the key properties of 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?

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 has a molecular weight of 947.46 g/mol, XLogP of 7.78, 12 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 176624836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).