2-[[2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-tert-butylpropanamide

C29H33Cl2N3O4S — CID 133153733

IUPAC2-[[2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-tert-butylpropanamide
SMILESCc1cc(Cl)ccc1N(CC(=O)N(Cc1cccc(Cl)c1)C(C)C(=O)NC(C)(C)C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C29H33Cl2N3O4S/c1-20-16-24(31)14-15-26(20)34(39(37,38)25-12-7-6-8-13-25)19-27(35)33(18-22-10-9-11-23(30)17-22)21(2)28(36)32-29(3,4)5/h6-17,21H,18-19H2,1-5H3,(H,32,36)
InChIKeyNOCYOIYHPXTQGA-UHFFFAOYSA-N
MW590.57 g/mol
LogP5.83
Rot. Bonds9

About 2-[[2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-tert-butylpropanamide

2-[[2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-tert-butylpropanamide (PubChem CID 133153733) has the molecular formula C29H33Cl2N3O4S and a molecular weight of 590.57 g/mol. Its IUPAC name is 2-[[2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-tert-butylpropanamide.

Molecular Properties

Compound Name2-[[2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-tert-butylpropanamide
PubChem CID133153733
Molecular FormulaC29H33Cl2N3O4S
Molecular Weight590.57 g/mol
Exact Mass589.16
IUPAC Name2-[[2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-tert-butylpropanamide
SMILESCc1cc(Cl)ccc1N(CC(=O)N(Cc1cccc(Cl)c1)C(C)C(=O)NC(C)(C)C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C29H33Cl2N3O4S/c1-20-16-24(31)14-15-26(20)34(39(37,38)25-12-7-6-8-13-25)19-27(35)33(18-22-10-9-11-23(30)17-22)21(2)28(36)32-29(3,4)5/h6-17,21H,18-19H2,1-5H3,(H,32,36)
InChIKeyNOCYOIYHPXTQGA-UHFFFAOYSA-N
XLogP5.83
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
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

2-[[2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]acetyl]-benzylamino]-N-tert-butylpropanamide
CID 132739886
2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-tert-butylpropanamide
CID 133153705
2-[[2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 133204877
(2R)-2-[[2-[N-(benzenesulfonyl)-2,4-dimethylanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-tert-butylpropanamide
CID 125105528
(2R)-2-[[2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-tert-butylpropanamide
CID 125101168
2-[[2-[N-(benzenesulfonyl)-2,4-dimethylanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-tert-butylpropanamide
CID 132738331
2-[(3-bromophenyl)methyl-[2-(4-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-tert-butylpropanamide
CID 133145880
(2R)-2-[[2-[N-(benzenesulfonyl)-2,5-dichloroanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-tert-butylpropanamide
CID 125104346
2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-tert-butylpropanamide
CID 133153706
2-[[2-[N-(benzenesulfonyl)-2,4-dichloroanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-tert-butylpropanamide
CID 132752435
(2R)-2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide
CID 125105049
2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-tert-butylpropanamide
CID 133153841

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-tert-butylpropanamide?
The IUPAC name of 2-[[2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-tert-butylpropanamide (CID 133153733) is 2-[[2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-tert-butylpropanamide.
What is the SMILES notation for 2-[[2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-tert-butylpropanamide?
The canonical SMILES for 2-[[2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-tert-butylpropanamide is Cc1cc(Cl)ccc1N(CC(=O)N(Cc1cccc(Cl)c1)C(C)C(=O)NC(C)(C)C)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[[2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-tert-butylpropanamide?
The InChIKey is NOCYOIYHPXTQGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33Cl2N3O4S/c1-20-16-24(31)14-15-26(20)34(39(37,38)25-12-7-6-8-13-25)19-27(35)33(18-22-10-9-11-23(30)17-22)21(2)28(36)32-29(3,4)5/h6-17,21H,18-19H2,1-5H3,(H,32,36).
What are the key properties of 2-[[2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-tert-butylpropanamide?
2-[[2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-tert-butylpropanamide has a molecular weight of 590.57 g/mol, XLogP of 5.83, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-tert-butylpropanamide is sourced from PubChem (CID 133153733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).