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

C34H40Cl2F2N4O5S — CID 70920742

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

1-N-[(2S)-1-[(2R)-4-(3,4-dichlorophenyl)sulfonylpiperazin-2-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide (PubChem CID 70920742) has the molecular formula C34H40Cl2F2N4O5S and a molecular weight of 725.69 g/mol. Its IUPAC name is 1-N-[(2S)-1-[(2R)-4-(3,4-dichlorophenyl)sulfonylpiperazin-2-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 1-N-[(2S)-1-[(2R)-4-(3,4-dichlorophenyl)sulfonylpiperazin-2-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
• PubChem CID: 70920742
• Molecular Formula: C34H40Cl2F2N4O5S
• Molecular Weight: 725.69 g/mol
• Exact Mass: 724.21
• IUPAC Name: 1-N-[(2S)-1-[(2R)-4-(3,4-dichlorophenyl)sulfonylpiperazin-2-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
• SMILES: CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)C(O)[C@H]2CN(S(=O)(=O)c3ccc(Cl)c(Cl)c3)CCN2)c1
• InChI: InChI=1S/C34H40Cl2F2N4O5S/c1-4-9-41(10-5-2)34(45)24-13-21(3)12-23(17-24)33(44)40-30(16-22-14-25(37)18-26(38)15-22)32(43)31-20-42(11-8-39-31)48(46,47)27-6-7-28(35)29(36)19-27/h6-7,12-15,17-19,30-32,39,43H,4-5,8-11,16,20H2,1-3H3,(H,40,44)/t30-,31+,32?/m0/s1
• InChIKey: YPQIEGDXNBKVGF-JGIBFQFJSA-N
• XLogP: 5.21
• TPSA: 119.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	725.69
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-N-[(2S)-1-[(2R)-4-(3,4-dichlorophenyl)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-[(2S)-1-[(2R)-4-(3,4-dichlorophenyl)sulfonylpiperazin-2-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide (CID 70920742) is 1-N-[(2S)-1-[(2R)-4-(3,4-dichlorophenyl)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-[(2S)-1-[(2R)-4-(3,4-dichlorophenyl)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-[(2S)-1-[(2R)-4-(3,4-dichlorophenyl)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(O)[C@H]2CN(S(=O)(=O)c3ccc(Cl)c(Cl)c3)CCN2)c1.

What is the InChIKey of 1-N-[(2S)-1-[(2R)-4-(3,4-dichlorophenyl)sulfonylpiperazin-2-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?

The InChIKey is YPQIEGDXNBKVGF-JGIBFQFJSA-N. The full InChI is InChI=1S/C34H40Cl2F2N4O5S/c1-4-9-41(10-5-2)34(45)24-13-21(3)12-23(17-24)33(44)40-30(16-22-14-25(37)18-26(38)15-22)32(43)31-20-42(11-8-39-31)48(46,47)27-6-7-28(35)29(36)19-27/h6-7,12-15,17-19,30-32,39,43H,4-5,8-11,16,20H2,1-3H3,(H,40,44)/t30-,31+,32?/m0/s1.

What are the key properties of 1-N-[(2S)-1-[(2R)-4-(3,4-dichlorophenyl)sulfonylpiperazin-2-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?

1-N-[(2S)-1-[(2R)-4-(3,4-dichlorophenyl)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 725.69 g/mol, XLogP of 5.21, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-[(2S)-1-[(2R)-4-(3,4-dichlorophenyl)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 70920742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).