2-[[2-(3-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-N-propan-2-ylbutanamide

C29H33Cl2N3O4S — CID 132694158

IUPAC2-[[2-(3-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-N-propan-2-ylbutanamide
SMILESCCC(C(=O)NC(C)C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cccc(Cl)c1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C29H33Cl2N3O4S/c1-5-27(29(36)32-20(2)3)33(18-22-11-13-23(30)14-12-22)28(35)19-34(25-8-6-7-24(31)17-25)39(37,38)26-15-9-21(4)10-16-26/h6-17,20,27H,5,18-19H2,1-4H3,(H,32,36)
InChIKeyAIZPUBCRIMNZMF-UHFFFAOYSA-N
MW590.57 g/mol
LogP5.83
Rot. Bonds11

About 2-[[2-(3-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-N-propan-2-ylbutanamide

2-[[2-(3-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-N-propan-2-ylbutanamide (PubChem CID 132694158) has the molecular formula C29H33Cl2N3O4S and a molecular weight of 590.57 g/mol. Its IUPAC name is 2-[[2-(3-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-N-propan-2-ylbutanamide.

Molecular Properties

Compound Name2-[[2-(3-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-N-propan-2-ylbutanamide
PubChem CID132694158
Molecular FormulaC29H33Cl2N3O4S
Molecular Weight590.57 g/mol
Exact Mass589.16
IUPAC Name2-[[2-(3-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-N-propan-2-ylbutanamide
SMILESCCC(C(=O)NC(C)C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cccc(Cl)c1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C29H33Cl2N3O4S/c1-5-27(29(36)32-20(2)3)33(18-22-11-13-23(30)14-12-22)28(35)19-34(25-8-6-7-24(31)17-25)39(37,38)26-15-9-21(4)10-16-26/h6-17,20,27H,5,18-19H2,1-4H3,(H,32,36)
InChIKeyAIZPUBCRIMNZMF-UHFFFAOYSA-N
XLogP5.83
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.57
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[[2-(3-chloro-N-(4-chlorophenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-propylbutanamide
CID 100560393
(2S)-2-[[2-(3-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100502424
2-[[2-(3-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 132691252
(2R)-2-[benzyl-[2-(3-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-[(2R)-butan-2-yl]butanamide
CID 100643867
2-[[2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 132691411
2-[[2-(3-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 132640709
2-[[2-(3-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclopentylbutanamide
CID 132634766
(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-[(2R)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)acetyl]amino]butanamide
CID 125089223
(2R)-N-[(2S)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)acetyl]amino]butanamide
CID 100703624
(2S)-2-[[2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 100666941
(2R)-N-[(2R)-butan-2-yl]-2-[[2-(3-chloro-N-(4-chlorophenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]butanamide
CID 100712029

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-N-propan-2-ylbutanamide?
The IUPAC name of 2-[[2-(3-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-N-propan-2-ylbutanamide (CID 132694158) is 2-[[2-(3-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-N-propan-2-ylbutanamide.
What is the SMILES notation for 2-[[2-(3-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-N-propan-2-ylbutanamide?
The canonical SMILES for 2-[[2-(3-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-N-propan-2-ylbutanamide is CCC(C(=O)NC(C)C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cccc(Cl)c1)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 2-[[2-(3-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-N-propan-2-ylbutanamide?
The InChIKey is AIZPUBCRIMNZMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33Cl2N3O4S/c1-5-27(29(36)32-20(2)3)33(18-22-11-13-23(30)14-12-22)28(35)19-34(25-8-6-7-24(31)17-25)39(37,38)26-15-9-21(4)10-16-26/h6-17,20,27H,5,18-19H2,1-4H3,(H,32,36).
What are the key properties of 2-[[2-(3-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-N-propan-2-ylbutanamide?
2-[[2-(3-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-N-propan-2-ylbutanamide has a molecular weight of 590.57 g/mol, XLogP of 5.83, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-N-propan-2-ylbutanamide is sourced from PubChem (CID 132694158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).