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

C36H39Cl2N3O4S — CID 133219569

IUPACN-butan-2-yl-2-[[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-3-phenylpropanamide
SMILESCCC(C)NC(=O)C(Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CN(c1cccc(Cl)c1C)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C36H39Cl2N3O4S/c1-5-26(3)39-36(43)34(22-28-11-7-6-8-12-28)40(23-29-13-9-14-30(37)21-29)35(42)24-41(33-16-10-15-32(38)27(33)4)46(44,45)31-19-17-25(2)18-20-31/h6-21,26,34H,5,22-24H2,1-4H3,(H,39,43)
InChIKeyRROULZXEULOIQD-UHFFFAOYSA-N
MW680.70 g/mol
LogP7.36
Rot. Bonds13

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

N-butan-2-yl-2-[[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-3-phenylpropanamide (PubChem CID 133219569) has the molecular formula C36H39Cl2N3O4S and a molecular weight of 680.70 g/mol. Its IUPAC name is N-butan-2-yl-2-[[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-3-phenylpropanamide.

Molecular Properties

Compound NameN-butan-2-yl-2-[[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-3-phenylpropanamide
PubChem CID133219569
Molecular FormulaC36H39Cl2N3O4S
Molecular Weight680.70 g/mol
Exact Mass679.20
IUPAC NameN-butan-2-yl-2-[[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-3-phenylpropanamide
SMILESCCC(C)NC(=O)C(Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CN(c1cccc(Cl)c1C)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C36H39Cl2N3O4S/c1-5-26(3)39-36(43)34(22-28-11-7-6-8-12-28)40(23-29-13-9-14-30(37)21-29)35(42)24-41(33-16-10-15-32(38)27(33)4)46(44,45)31-19-17-25(2)18-20-31/h6-21,26,34H,5,22-24H2,1-4H3,(H,39,43)
InChIKeyRROULZXEULOIQD-UHFFFAOYSA-N
XLogP7.36
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.70
LogP ≤ 57.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-N-[(2R)-butan-2-yl]-2-[[2-(2-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-3-phenylpropanamide
CID 125107696
2-[benzyl-[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-butan-2-yl-3-phenylpropanamide
CID 133226840
(2S)-N-[(2R)-butan-2-yl]-2-[(3-chlorophenyl)methyl-[2-(2,3-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 125097587
N-butan-2-yl-2-[(3-chlorophenyl)methyl-[2-(2,3-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 133219736
(2S)-N-[(2S)-butan-2-yl]-2-[[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-3-phenylpropanamide
CID 125094136
N-butan-2-yl-2-[[2-(5-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-3-phenylpropanamide
CID 133219568
(2S)-2-[[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 100702804
N-butan-2-yl-2-[(3-chlorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 133221218
N-butan-2-yl-2-[(3-chlorophenyl)methyl-[2-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 133221223
(2R)-2-[benzyl-[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-[(2R)-butan-2-yl]butanamide
CID 100644431
(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-[(2S)-butan-2-yl]-2-[[2-(2,3-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 125109642

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-2-[[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-3-phenylpropanamide?
The IUPAC name of N-butan-2-yl-2-[[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-3-phenylpropanamide (CID 133219569) is N-butan-2-yl-2-[[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-3-phenylpropanamide.
What is the SMILES notation for N-butan-2-yl-2-[[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-3-phenylpropanamide?
The canonical SMILES for N-butan-2-yl-2-[[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-3-phenylpropanamide is CCC(C)NC(=O)C(Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CN(c1cccc(Cl)c1C)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of N-butan-2-yl-2-[[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-3-phenylpropanamide?
The InChIKey is RROULZXEULOIQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39Cl2N3O4S/c1-5-26(3)39-36(43)34(22-28-11-7-6-8-12-28)40(23-29-13-9-14-30(37)21-29)35(42)24-41(33-16-10-15-32(38)27(33)4)46(44,45)31-19-17-25(2)18-20-31/h6-21,26,34H,5,22-24H2,1-4H3,(H,39,43).
What are the key properties of N-butan-2-yl-2-[[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-3-phenylpropanamide?
N-butan-2-yl-2-[[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-3-phenylpropanamide has a molecular weight of 680.70 g/mol, XLogP of 7.36, 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-[[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 133219569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).