(2S)-2-[[2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide

C35H37ClFN3O4S — CID 100508417

IUPAC(2S)-2-[[2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccccc2F)[C@@H](Cc2ccccc2)C(=O)NC(C)C)c2ccc(C)c(Cl)c2)cc1
InChIInChI=1S/C35H37ClFN3O4S/c1-24(2)38-35(42)33(20-27-10-6-5-7-11-27)39(22-28-12-8-9-13-32(28)37)34(41)23-40(29-17-16-26(4)31(36)21-29)45(43,44)30-18-14-25(3)15-19-30/h5-19,21,24,33H,20,22-23H2,1-4H3,(H,38,42)/t33-/m0/s1
InChIKeyZAYNBMMANHWOHP-XIFFEERXSA-N
MW650.22 g/mol
LogP6.46
Rot. Bonds12

About (2S)-2-[[2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide

(2S)-2-[[2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide (PubChem CID 100508417) has the molecular formula C35H37ClFN3O4S and a molecular weight of 650.22 g/mol. Its IUPAC name is (2S)-2-[[2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide.

Molecular Properties

Compound Name(2S)-2-[[2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
PubChem CID100508417
Molecular FormulaC35H37ClFN3O4S
Molecular Weight650.22 g/mol
Exact Mass649.22
IUPAC Name(2S)-2-[[2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccccc2F)[C@@H](Cc2ccccc2)C(=O)NC(C)C)c2ccc(C)c(Cl)c2)cc1
InChIInChI=1S/C35H37ClFN3O4S/c1-24(2)38-35(42)33(20-27-10-6-5-7-11-27)39(22-28-12-8-9-13-32(28)37)34(41)23-40(29-17-16-26(4)31(36)21-29)45(43,44)30-18-14-25(3)15-19-30/h5-19,21,24,33H,20,22-23H2,1-4H3,(H,38,42)/t33-/m0/s1
InChIKeyZAYNBMMANHWOHP-XIFFEERXSA-N
XLogP6.46
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.22
LogP ≤ 56.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 125067926
2-[[2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133192438
(2R)-2-[benzyl-[2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 125064895
(2S)-2-[[2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100508428
2-[[2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-ethyl-3-phenylpropanamide
CID 132641671
(2R)-2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 125070464
(2S)-2-[[2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100536097
2-[[2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133153943
2-[(2-fluorophenyl)methyl-[2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133262485
(2S)-2-[(4-bromophenyl)methyl-[2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100524894
(2R)-2-[[2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]acetyl]-[(4-methylphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 125064397
(2S)-N-[(2R)-butan-2-yl]-2-[[2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 125109086

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide?
The IUPAC name of (2S)-2-[[2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide (CID 100508417) is (2S)-2-[[2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide.
What is the SMILES notation for (2S)-2-[[2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide?
The canonical SMILES for (2S)-2-[[2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide is Cc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccccc2F)[C@@H](Cc2ccccc2)C(=O)NC(C)C)c2ccc(C)c(Cl)c2)cc1.
What is the InChIKey of (2S)-2-[[2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide?
The InChIKey is ZAYNBMMANHWOHP-XIFFEERXSA-N. The full InChI is InChI=1S/C35H37ClFN3O4S/c1-24(2)38-35(42)33(20-27-10-6-5-7-11-27)39(22-28-12-8-9-13-32(28)37)34(41)23-40(29-17-16-26(4)31(36)21-29)45(43,44)30-18-14-25(3)15-19-30/h5-19,21,24,33H,20,22-23H2,1-4H3,(H,38,42)/t33-/m0/s1.
What are the key properties of (2S)-2-[[2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide?
(2S)-2-[[2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide has a molecular weight of 650.22 g/mol, XLogP of 6.46, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide is sourced from PubChem (CID 100508417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).