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

C27H29FN4O4S — CID 99967673

IUPAC(2S)-2-[(4-fluorophenyl)sulfonylamino]-N-[4-(4-methylpiperazine-1-carbonyl)phenyl]-3-phenylpropanamide
SMILESCN1CCN(C(=O)c2ccc(NC(=O)[C@H](Cc3ccccc3)NS(=O)(=O)c3ccc(F)cc3)cc2)CC1
InChIInChI=1S/C27H29FN4O4S/c1-31-15-17-32(18-16-31)27(34)21-7-11-23(12-8-21)29-26(33)25(19-20-5-3-2-4-6-20)30-37(35,36)24-13-9-22(28)10-14-24/h2-14,25,30H,15-19H2,1H3,(H,29,33)/t25-/m0/s1
InChIKeyLTCLAWIRWAZZPW-VWLOTQADSA-N
MW524.62 g/mol
LogP2.74
Rot. Bonds8

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

(2S)-2-[(4-fluorophenyl)sulfonylamino]-N-[4-(4-methylpiperazine-1-carbonyl)phenyl]-3-phenylpropanamide (PubChem CID 99967673) has the molecular formula C27H29FN4O4S and a molecular weight of 524.62 g/mol. Its IUPAC name is (2S)-2-[(4-fluorophenyl)sulfonylamino]-N-[4-(4-methylpiperazine-1-carbonyl)phenyl]-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-2-[(4-fluorophenyl)sulfonylamino]-N-[4-(4-methylpiperazine-1-carbonyl)phenyl]-3-phenylpropanamide
PubChem CID99967673
Molecular FormulaC27H29FN4O4S
Molecular Weight524.62 g/mol
Exact Mass524.19
IUPAC Name(2S)-2-[(4-fluorophenyl)sulfonylamino]-N-[4-(4-methylpiperazine-1-carbonyl)phenyl]-3-phenylpropanamide
SMILESCN1CCN(C(=O)c2ccc(NC(=O)[C@H](Cc3ccccc3)NS(=O)(=O)c3ccc(F)cc3)cc2)CC1
InChIInChI=1S/C27H29FN4O4S/c1-31-15-17-32(18-16-31)27(34)21-7-11-23(12-8-21)29-26(33)25(19-20-5-3-2-4-6-20)30-37(35,36)24-13-9-22(28)10-14-24/h2-14,25,30H,15-19H2,1H3,(H,29,33)/t25-/m0/s1
InChIKeyLTCLAWIRWAZZPW-VWLOTQADSA-N
XLogP2.74
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.62
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-(benzenesulfonamido)-N-[4-(4-methylpiperazine-1-carbonyl)phenyl]-3-phenylpropanamide
CID 99967641
(2S)-N-(4-fluorophenyl)-2-[(4-fluorophenyl)sulfonylamino]-3-phenylpropanamide
CID 28540814
4-[[(2S)-2-[(4-fluorophenyl)sulfonylamino]-3-phenylpropanoyl]amino]benzamide
CID 28541065
(2S)-N-(4-fluorophenyl)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 1208444
(2S)-2-(benzenesulfonamido)-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-3-phenylpropanamide
CID 99967643
(2R)-N-(4-chlorophenyl)-2-[(4-fluorophenyl)sulfonylamino]-3-phenylpropanamide
CID 28540829
2-[(4-fluorophenyl)sulfonylamino]-N-(1-methylpiperidin-4-yl)-3-phenylpropanamide
CID 132666094
(2R)-2-[(4-fluorophenyl)sulfonylamino]-N-methyl-3-phenylpropanamide
CID 28540532
(2S)-N-(3,4-difluorophenyl)-2-[(4-fluorophenyl)sulfonylamino]-3-phenylpropanamide
CID 28541415
(2S)-N-(3-acetylphenyl)-2-[(4-fluorophenyl)sulfonylamino]-3-phenylpropanamide
CID 28541081
(2S)-2-[(4-fluorophenyl)sulfonylamino]-N-(2-methylphenyl)-3-phenylpropanamide
CID 28540720
3-(2-fluorophenyl)-2-methyl-N-[4-(4-methylpiperazine-1-carbonyl)phenyl]propanamide
CID 110616962

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-fluorophenyl)sulfonylamino]-N-[4-(4-methylpiperazine-1-carbonyl)phenyl]-3-phenylpropanamide?
The IUPAC name of (2S)-2-[(4-fluorophenyl)sulfonylamino]-N-[4-(4-methylpiperazine-1-carbonyl)phenyl]-3-phenylpropanamide (CID 99967673) is (2S)-2-[(4-fluorophenyl)sulfonylamino]-N-[4-(4-methylpiperazine-1-carbonyl)phenyl]-3-phenylpropanamide.
What is the SMILES notation for (2S)-2-[(4-fluorophenyl)sulfonylamino]-N-[4-(4-methylpiperazine-1-carbonyl)phenyl]-3-phenylpropanamide?
The canonical SMILES for (2S)-2-[(4-fluorophenyl)sulfonylamino]-N-[4-(4-methylpiperazine-1-carbonyl)phenyl]-3-phenylpropanamide is CN1CCN(C(=O)c2ccc(NC(=O)[C@H](Cc3ccccc3)NS(=O)(=O)c3ccc(F)cc3)cc2)CC1.
What is the InChIKey of (2S)-2-[(4-fluorophenyl)sulfonylamino]-N-[4-(4-methylpiperazine-1-carbonyl)phenyl]-3-phenylpropanamide?
The InChIKey is LTCLAWIRWAZZPW-VWLOTQADSA-N. The full InChI is InChI=1S/C27H29FN4O4S/c1-31-15-17-32(18-16-31)27(34)21-7-11-23(12-8-21)29-26(33)25(19-20-5-3-2-4-6-20)30-37(35,36)24-13-9-22(28)10-14-24/h2-14,25,30H,15-19H2,1H3,(H,29,33)/t25-/m0/s1.
What are the key properties of (2S)-2-[(4-fluorophenyl)sulfonylamino]-N-[4-(4-methylpiperazine-1-carbonyl)phenyl]-3-phenylpropanamide?
(2S)-2-[(4-fluorophenyl)sulfonylamino]-N-[4-(4-methylpiperazine-1-carbonyl)phenyl]-3-phenylpropanamide has a molecular weight of 524.62 g/mol, XLogP of 2.74, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-fluorophenyl)sulfonylamino]-N-[4-(4-methylpiperazine-1-carbonyl)phenyl]-3-phenylpropanamide is sourced from PubChem (CID 99967673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).