N-butan-2-yl-2-[(3-chlorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide

C35H38ClN3O4S — CID 133221218

IUPACN-butan-2-yl-2-[(3-chlorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide
SMILESCCC(C)NC(=O)C(Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C35H38ClN3O4S/c1-4-27(3)37-35(41)33(23-28-12-7-5-8-13-28)38(24-29-14-11-15-30(36)22-29)34(40)25-39(31-16-9-6-10-17-31)44(42,43)32-20-18-26(2)19-21-32/h5-22,27,33H,4,23-25H2,1-3H3,(H,37,41)
InChIKeyZROCNISIRBKVGO-UHFFFAOYSA-N
MW632.23 g/mol
LogP6.40
Rot. Bonds13

About N-butan-2-yl-2-[(3-chlorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide

N-butan-2-yl-2-[(3-chlorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide (PubChem CID 133221218) has the molecular formula C35H38ClN3O4S and a molecular weight of 632.23 g/mol. Its IUPAC name is N-butan-2-yl-2-[(3-chlorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide.

Molecular Properties

Compound NameN-butan-2-yl-2-[(3-chlorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide
PubChem CID133221218
Molecular FormulaC35H38ClN3O4S
Molecular Weight632.23 g/mol
Exact Mass631.23
IUPAC NameN-butan-2-yl-2-[(3-chlorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide
SMILESCCC(C)NC(=O)C(Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C35H38ClN3O4S/c1-4-27(3)37-35(41)33(23-28-12-7-5-8-13-28)38(24-29-14-11-15-30(36)22-29)34(40)25-39(31-16-9-6-10-17-31)44(42,43)32-20-18-26(2)19-21-32/h5-22,27,33H,4,23-25H2,1-3H3,(H,37,41)
InChIKeyZROCNISIRBKVGO-UHFFFAOYSA-N
XLogP6.40
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.23
LogP ≤ 56.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-N-[(2S)-butan-2-yl]-2-[(3-chlorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetyl]amino]-3-phenylpropanamide
CID 125098786
(2S)-N-[(2R)-butan-2-yl]-2-[(3-chlorophenyl)methyl-[2-(4-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 125096236
(2S)-N-[(2R)-butan-2-yl]-2-[(3-chlorophenyl)methyl-[2-(3,4-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 125104030
(2S)-N-[(2R)-butan-2-yl]-2-[[2-(3-chloro-N-(4-chlorophenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 125104882
(2S)-N-[(2S)-butan-2-yl]-2-[(3-methylphenyl)methyl-[2-(N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 125111698
N-butan-2-yl-2-[(3-chlorophenyl)methyl-[2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 133221234
(2S)-N-[(2R)-butan-2-yl]-2-[[2-(2-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-3-phenylpropanamide
CID 125107696
N-butan-2-yl-2-[[2-(5-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-3-phenylpropanamide
CID 133219568
N-butan-2-yl-2-[(3-chlorophenyl)methyl-[2-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 133221223
(2S)-N-[(2R)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 125108726
(2S)-N-[(2R)-butan-2-yl]-2-[[2-(3-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide
CID 125109414
(2S)-2-[benzyl-[2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-[(2S)-butan-2-yl]-3-phenylpropanamide
CID 125112134

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-2-[(3-chlorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide?
The IUPAC name of N-butan-2-yl-2-[(3-chlorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide (CID 133221218) is N-butan-2-yl-2-[(3-chlorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide.
What is the SMILES notation for N-butan-2-yl-2-[(3-chlorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide?
The canonical SMILES for N-butan-2-yl-2-[(3-chlorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide is CCC(C)NC(=O)C(Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of N-butan-2-yl-2-[(3-chlorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide?
The InChIKey is ZROCNISIRBKVGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38ClN3O4S/c1-4-27(3)37-35(41)33(23-28-12-7-5-8-13-28)38(24-29-14-11-15-30(36)22-29)34(40)25-39(31-16-9-6-10-17-31)44(42,43)32-20-18-26(2)19-21-32/h5-22,27,33H,4,23-25H2,1-3H3,(H,37,41).
What are the key properties of N-butan-2-yl-2-[(3-chlorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide?
N-butan-2-yl-2-[(3-chlorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide has a molecular weight of 632.23 g/mol, XLogP of 6.40, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-2-[(3-chlorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 133221218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).