(2S)-2-(benzenesulfonamido)-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-3-phenylpropanamide

C26H30N4O5S2 — CID 99967643

IUPAC(2S)-2-(benzenesulfonamido)-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-3-phenylpropanamide
SMILESCN1CCN(S(=O)(=O)c2ccc(NC(=O)[C@H](Cc3ccccc3)NS(=O)(=O)c3ccccc3)cc2)CC1
InChIInChI=1S/C26H30N4O5S2/c1-29-16-18-30(19-17-29)37(34,35)24-14-12-22(13-15-24)27-26(31)25(20-21-8-4-2-5-9-21)28-36(32,33)23-10-6-3-7-11-23/h2-15,25,28H,16-20H2,1H3,(H,27,31)/t25-/m0/s1
InChIKeyKMHREFIUGPSWDS-VWLOTQADSA-N
MW542.68 g/mol
LogP2.15
Rot. Bonds9

About (2S)-2-(benzenesulfonamido)-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-3-phenylpropanamide

(2S)-2-(benzenesulfonamido)-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-3-phenylpropanamide (PubChem CID 99967643) has the molecular formula C26H30N4O5S2 and a molecular weight of 542.68 g/mol. Its IUPAC name is (2S)-2-(benzenesulfonamido)-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-2-(benzenesulfonamido)-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-3-phenylpropanamide
PubChem CID99967643
Molecular FormulaC26H30N4O5S2
Molecular Weight542.68 g/mol
Exact Mass542.17
IUPAC Name(2S)-2-(benzenesulfonamido)-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-3-phenylpropanamide
SMILESCN1CCN(S(=O)(=O)c2ccc(NC(=O)[C@H](Cc3ccccc3)NS(=O)(=O)c3ccccc3)cc2)CC1
InChIInChI=1S/C26H30N4O5S2/c1-29-16-18-30(19-17-29)37(34,35)24-14-12-22(13-15-24)27-26(31)25(20-21-8-4-2-5-9-21)28-36(32,33)23-10-6-3-7-11-23/h2-15,25,28H,16-20H2,1H3,(H,27,31)/t25-/m0/s1
InChIKeyKMHREFIUGPSWDS-VWLOTQADSA-N
XLogP2.15
TPSA115.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.68
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(4-methoxy-3-methylphenyl)sulfonylamino]-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-3-phenylpropanamide
CID 132693774
(2S)-2-(benzenesulfonamido)-N-[4-(4-methylpiperazine-1-carbonyl)phenyl]-3-phenylpropanamide
CID 99967641
(2S)-2-[(4-fluorophenyl)sulfonylamino]-N-[4-(4-methylpiperazine-1-carbonyl)phenyl]-3-phenylpropanamide
CID 99967673
(2S)-N-(4-fluorophenyl)-2-[(4-fluorophenyl)sulfonylamino]-3-phenylpropanamide
CID 28540814
(2S)-N-(4-bromophenyl)-2-[(4-bromophenyl)sulfonylamino]-3-phenylpropanamide
CID 98302323
(2R)-N-(4-acetamidophenyl)-2-[(4-chlorophenyl)sulfonylamino]-3-phenylpropanamide
CID 40931965
N-(4-ethylphenyl)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 3913906
(2S)-N-(4-fluorophenyl)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 1208444
N-(4-ethoxyphenyl)-2-[(4-ethoxyphenyl)sulfonylamino]-3-phenylpropanamide
CID 43891489
2-[(4-chlorophenyl)sulfonylamino]-N-(4-ethylphenyl)-3-phenylpropanamide
CID 5108228
(2R)-N-(3-chloro-4-methylphenyl)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 1208439
(2S)-2-[(4-acetamidophenyl)sulfonylamino]-3-phenylpropanoic acid
CID 983566

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(benzenesulfonamido)-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-3-phenylpropanamide?
The IUPAC name of (2S)-2-(benzenesulfonamido)-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-3-phenylpropanamide (CID 99967643) is (2S)-2-(benzenesulfonamido)-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-3-phenylpropanamide.
What is the SMILES notation for (2S)-2-(benzenesulfonamido)-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-3-phenylpropanamide?
The canonical SMILES for (2S)-2-(benzenesulfonamido)-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-3-phenylpropanamide is CN1CCN(S(=O)(=O)c2ccc(NC(=O)[C@H](Cc3ccccc3)NS(=O)(=O)c3ccccc3)cc2)CC1.
What is the InChIKey of (2S)-2-(benzenesulfonamido)-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-3-phenylpropanamide?
The InChIKey is KMHREFIUGPSWDS-VWLOTQADSA-N. The full InChI is InChI=1S/C26H30N4O5S2/c1-29-16-18-30(19-17-29)37(34,35)24-14-12-22(13-15-24)27-26(31)25(20-21-8-4-2-5-9-21)28-36(32,33)23-10-6-3-7-11-23/h2-15,25,28H,16-20H2,1H3,(H,27,31)/t25-/m0/s1.
What are the key properties of (2S)-2-(benzenesulfonamido)-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-3-phenylpropanamide?
(2S)-2-(benzenesulfonamido)-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-3-phenylpropanamide has a molecular weight of 542.68 g/mol, XLogP of 2.15, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(benzenesulfonamido)-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-3-phenylpropanamide is sourced from PubChem (CID 99967643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).