(2S)-2-(benzenesulfonamido)-N-[4-(4-methylpiperazine-1-carbonyl)phenyl]-3-phenylpropanamide

C27H30N4O4S — CID 99967641

IUPAC(2S)-2-(benzenesulfonamido)-N-[4-(4-methylpiperazine-1-carbonyl)phenyl]-3-phenylpropanamide
SMILESCN1CCN(C(=O)c2ccc(NC(=O)[C@H](Cc3ccccc3)NS(=O)(=O)c3ccccc3)cc2)CC1
InChIInChI=1S/C27H30N4O4S/c1-30-16-18-31(19-17-30)27(33)22-12-14-23(15-13-22)28-26(32)25(20-21-8-4-2-5-9-21)29-36(34,35)24-10-6-3-7-11-24/h2-15,25,29H,16-20H2,1H3,(H,28,32)/t25-/m0/s1
InChIKeyQFAKJRMHXNOJPO-VWLOTQADSA-N
MW506.63 g/mol
LogP2.60
Rot. Bonds8

About (2S)-2-(benzenesulfonamido)-N-[4-(4-methylpiperazine-1-carbonyl)phenyl]-3-phenylpropanamide

(2S)-2-(benzenesulfonamido)-N-[4-(4-methylpiperazine-1-carbonyl)phenyl]-3-phenylpropanamide (PubChem CID 99967641) has the molecular formula C27H30N4O4S and a molecular weight of 506.63 g/mol. Its IUPAC name is (2S)-2-(benzenesulfonamido)-N-[4-(4-methylpiperazine-1-carbonyl)phenyl]-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-2-(benzenesulfonamido)-N-[4-(4-methylpiperazine-1-carbonyl)phenyl]-3-phenylpropanamide
PubChem CID99967641
Molecular FormulaC27H30N4O4S
Molecular Weight506.63 g/mol
Exact Mass506.20
IUPAC Name(2S)-2-(benzenesulfonamido)-N-[4-(4-methylpiperazine-1-carbonyl)phenyl]-3-phenylpropanamide
SMILESCN1CCN(C(=O)c2ccc(NC(=O)[C@H](Cc3ccccc3)NS(=O)(=O)c3ccccc3)cc2)CC1
InChIInChI=1S/C27H30N4O4S/c1-30-16-18-31(19-17-30)27(33)22-12-14-23(15-13-22)28-26(32)25(20-21-8-4-2-5-9-21)29-36(34,35)24-10-6-3-7-11-24/h2-15,25,29H,16-20H2,1H3,(H,28,32)/t25-/m0/s1
InChIKeyQFAKJRMHXNOJPO-VWLOTQADSA-N
XLogP2.60
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.63
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[(4-fluorophenyl)sulfonylamino]-N-[4-(4-methylpiperazine-1-carbonyl)phenyl]-3-phenylpropanamide
CID 99967673
(2S)-2-(benzenesulfonamido)-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-3-phenylpropanamide
CID 99967643
N-[4-(4-methylpiperazine-1-carbonyl)phenyl]-3-[4-(1-phenylethylsulfamoyl)phenyl]propanamide
CID 132685123
(2S)-N-(4-fluorophenyl)-2-[(4-fluorophenyl)sulfonylamino]-3-phenylpropanamide
CID 28540814
(2S)-N-(4-bromophenyl)-2-[(4-bromophenyl)sulfonylamino]-3-phenylpropanamide
CID 98302323
4-methyl-N-[1-[4-[1-(4-methylbenzoyl)piperidin-4-yl]piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]benzenesulfonamide
CID 25042768
(2R)-N-(4-acetamidophenyl)-2-[(4-chlorophenyl)sulfonylamino]-3-phenylpropanamide
CID 40931965
2-[(4-methoxy-3-methylphenyl)sulfonylamino]-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-3-phenylpropanamide
CID 132693774
4-[[(2S)-2-[(4-fluorophenyl)sulfonylamino]-3-phenylpropanoyl]amino]benzamide
CID 28541065
3-(2-fluorophenyl)-2-methyl-N-[4-(4-methylpiperazine-1-carbonyl)phenyl]propanamide
CID 110616962
N-[4-(4-methylpiperazine-1-carbonyl)phenyl]-3-phenylpropanamide
CID 110602623
N-(4-ethylphenyl)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 3913906

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(benzenesulfonamido)-N-[4-(4-methylpiperazine-1-carbonyl)phenyl]-3-phenylpropanamide?
The IUPAC name of (2S)-2-(benzenesulfonamido)-N-[4-(4-methylpiperazine-1-carbonyl)phenyl]-3-phenylpropanamide (CID 99967641) is (2S)-2-(benzenesulfonamido)-N-[4-(4-methylpiperazine-1-carbonyl)phenyl]-3-phenylpropanamide.
What is the SMILES notation for (2S)-2-(benzenesulfonamido)-N-[4-(4-methylpiperazine-1-carbonyl)phenyl]-3-phenylpropanamide?
The canonical SMILES for (2S)-2-(benzenesulfonamido)-N-[4-(4-methylpiperazine-1-carbonyl)phenyl]-3-phenylpropanamide is CN1CCN(C(=O)c2ccc(NC(=O)[C@H](Cc3ccccc3)NS(=O)(=O)c3ccccc3)cc2)CC1.
What is the InChIKey of (2S)-2-(benzenesulfonamido)-N-[4-(4-methylpiperazine-1-carbonyl)phenyl]-3-phenylpropanamide?
The InChIKey is QFAKJRMHXNOJPO-VWLOTQADSA-N. The full InChI is InChI=1S/C27H30N4O4S/c1-30-16-18-31(19-17-30)27(33)22-12-14-23(15-13-22)28-26(32)25(20-21-8-4-2-5-9-21)29-36(34,35)24-10-6-3-7-11-24/h2-15,25,29H,16-20H2,1H3,(H,28,32)/t25-/m0/s1.
What are the key properties of (2S)-2-(benzenesulfonamido)-N-[4-(4-methylpiperazine-1-carbonyl)phenyl]-3-phenylpropanamide?
(2S)-2-(benzenesulfonamido)-N-[4-(4-methylpiperazine-1-carbonyl)phenyl]-3-phenylpropanamide has a molecular weight of 506.63 g/mol, XLogP of 2.60, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(benzenesulfonamido)-N-[4-(4-methylpiperazine-1-carbonyl)phenyl]-3-phenylpropanamide is sourced from PubChem (CID 99967641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).