1-N-[(1S,2S)-1-[(2R)-4-(4-chlorophenyl)sulfonylpiperazin-2-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide

C34H41ClF2N4O5S — CID 46888936

IUPAC1-N-[(1S,2S)-1-[(2R)-4-(4-chlorophenyl)sulfonylpiperazin-2-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
SMILESCCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2CN(S(=O)(=O)c3ccc(Cl)cc3)CCN2)c1
InChIInChI=1S/C34H41ClF2N4O5S/c1-4-11-40(12-5-2)34(44)25-15-22(3)14-24(19-25)33(43)39-30(18-23-16-27(36)20-28(37)17-23)32(42)31-21-41(13-10-38-31)47(45,46)29-8-6-26(35)7-9-29/h6-9,14-17,19-20,30-32,38,42H,4-5,10-13,18,21H2,1-3H3,(H,39,43)/t30-,31+,32-/m0/s1
InChIKeyUGPIQABPMNKODT-QAXCHELISA-N
MW691.24 g/mol
LogP4.55
Rot. Bonds13

About 1-N-[(1S,2S)-1-[(2R)-4-(4-chlorophenyl)sulfonylpiperazin-2-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide

1-N-[(1S,2S)-1-[(2R)-4-(4-chlorophenyl)sulfonylpiperazin-2-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide (PubChem CID 46888936) has the molecular formula C34H41ClF2N4O5S and a molecular weight of 691.24 g/mol. Its IUPAC name is 1-N-[(1S,2S)-1-[(2R)-4-(4-chlorophenyl)sulfonylpiperazin-2-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide.

Molecular Properties

Compound Name1-N-[(1S,2S)-1-[(2R)-4-(4-chlorophenyl)sulfonylpiperazin-2-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
PubChem CID46888936
Molecular FormulaC34H41ClF2N4O5S
Molecular Weight691.24 g/mol
Exact Mass690.25
IUPAC Name1-N-[(1S,2S)-1-[(2R)-4-(4-chlorophenyl)sulfonylpiperazin-2-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
SMILESCCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2CN(S(=O)(=O)c3ccc(Cl)cc3)CCN2)c1
InChIInChI=1S/C34H41ClF2N4O5S/c1-4-11-40(12-5-2)34(44)25-15-22(3)14-24(19-25)33(43)39-30(18-23-16-27(36)20-28(37)17-23)32(42)31-21-41(13-10-38-31)47(45,46)29-8-6-26(35)7-9-29/h6-9,14-17,19-20,30-32,38,42H,4-5,10-13,18,21H2,1-3H3,(H,39,43)/t30-,31+,32-/m0/s1
InChIKeyUGPIQABPMNKODT-QAXCHELISA-N
XLogP4.55
TPSA119.05 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500691.24
LogP ≤ 54.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 1-N-[(1S,2S)-1-[(2R)-4-(4-chlorophenyl)sulfonylpiperazin-2-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-N-[(1S,2S)-1-[(2R)-4-(4-chlorophenyl)sulfonylpiperazin-2-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?
The IUPAC name of 1-N-[(1S,2S)-1-[(2R)-4-(4-chlorophenyl)sulfonylpiperazin-2-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide (CID 46888936) is 1-N-[(1S,2S)-1-[(2R)-4-(4-chlorophenyl)sulfonylpiperazin-2-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide.
What is the SMILES notation for 1-N-[(1S,2S)-1-[(2R)-4-(4-chlorophenyl)sulfonylpiperazin-2-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?
The canonical SMILES for 1-N-[(1S,2S)-1-[(2R)-4-(4-chlorophenyl)sulfonylpiperazin-2-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide is CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2CN(S(=O)(=O)c3ccc(Cl)cc3)CCN2)c1.
What is the InChIKey of 1-N-[(1S,2S)-1-[(2R)-4-(4-chlorophenyl)sulfonylpiperazin-2-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?
The InChIKey is UGPIQABPMNKODT-QAXCHELISA-N. The full InChI is InChI=1S/C34H41ClF2N4O5S/c1-4-11-40(12-5-2)34(44)25-15-22(3)14-24(19-25)33(43)39-30(18-23-16-27(36)20-28(37)17-23)32(42)31-21-41(13-10-38-31)47(45,46)29-8-6-26(35)7-9-29/h6-9,14-17,19-20,30-32,38,42H,4-5,10-13,18,21H2,1-3H3,(H,39,43)/t30-,31+,32-/m0/s1.
What are the key properties of 1-N-[(1S,2S)-1-[(2R)-4-(4-chlorophenyl)sulfonylpiperazin-2-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?
1-N-[(1S,2S)-1-[(2R)-4-(4-chlorophenyl)sulfonylpiperazin-2-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide has a molecular weight of 691.24 g/mol, XLogP of 4.55, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[(1S,2S)-1-[(2R)-4-(4-chlorophenyl)sulfonylpiperazin-2-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide is sourced from PubChem (CID 46888936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).