2-[[2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-tert-butylbutanamide

C32H40ClN3O4S — CID 132749892

IUPAC2-[[2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-tert-butylbutanamide
SMILESCCC(C(=O)NC(C)(C)C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(C(C)C)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C32H40ClN3O4S/c1-7-29(31(38)34-32(4,5)6)35(21-25-13-11-12-16-28(25)33)30(37)22-36(26-19-17-24(18-20-26)23(2)3)41(39,40)27-14-9-8-10-15-27/h8-20,23,29H,7,21-22H2,1-6H3,(H,34,38)
InChIKeyYIMOALWJOXUTGU-UHFFFAOYSA-N
MW598.21 g/mol
LogP6.38
Rot. Bonds11

About 2-[[2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-tert-butylbutanamide

2-[[2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-tert-butylbutanamide (PubChem CID 132749892) has the molecular formula C32H40ClN3O4S and a molecular weight of 598.21 g/mol. Its IUPAC name is 2-[[2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-tert-butylbutanamide.

Molecular Properties

Compound Name2-[[2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-tert-butylbutanamide
PubChem CID132749892
Molecular FormulaC32H40ClN3O4S
Molecular Weight598.21 g/mol
Exact Mass597.24
IUPAC Name2-[[2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-tert-butylbutanamide
SMILESCCC(C(=O)NC(C)(C)C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(C(C)C)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C32H40ClN3O4S/c1-7-29(31(38)34-32(4,5)6)35(21-25-13-11-12-16-28(25)33)30(37)22-36(26-19-17-24(18-20-26)23(2)3)41(39,40)27-14-9-8-10-15-27/h8-20,23,29H,7,21-22H2,1-6H3,(H,34,38)
InChIKeyYIMOALWJOXUTGU-UHFFFAOYSA-N
XLogP6.38
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.21
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[[2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide
CID 125107658
2-[[2-[N-(benzenesulfonyl)-4-bromoanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-tert-butylbutanamide
CID 132755992
2-[[2-[N-(benzenesulfonyl)-3,5-dichloroanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-tert-butylbutanamide
CID 132754823
2-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-tert-butylbutanamide
CID 132746903
2-[[2-[N-(benzenesulfonyl)-3-chloroanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-tert-butylbutanamide
CID 132748460
N-tert-butyl-2-[(2-chlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]amino]butanamide
CID 132750435
(2R)-2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide
CID 125112870
(2R)-N-tert-butyl-2-[(2-chlorophenyl)methyl-[2-(N-methylsulfonyl-4-propan-2-ylanilino)acetyl]amino]-3-phenylpropanamide
CID 125107306
(2R)-2-[[2-[N-(benzenesulfonyl)-4-ethoxyanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-tert-butylbutanamide
CID 125055815
2-[[2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-tert-butylbutanamide
CID 132756823
N-tert-butyl-2-[(2-chlorophenyl)methyl-[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]butanamide
CID 132757183
2-[[2-[N-(benzenesulfonyl)anilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-tert-butylbutanamide
CID 132739982

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-tert-butylbutanamide?
The IUPAC name of 2-[[2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-tert-butylbutanamide (CID 132749892) is 2-[[2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-tert-butylbutanamide.
What is the SMILES notation for 2-[[2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-tert-butylbutanamide?
The canonical SMILES for 2-[[2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-tert-butylbutanamide is CCC(C(=O)NC(C)(C)C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(C(C)C)cc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[[2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-tert-butylbutanamide?
The InChIKey is YIMOALWJOXUTGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40ClN3O4S/c1-7-29(31(38)34-32(4,5)6)35(21-25-13-11-12-16-28(25)33)30(37)22-36(26-19-17-24(18-20-26)23(2)3)41(39,40)27-14-9-8-10-15-27/h8-20,23,29H,7,21-22H2,1-6H3,(H,34,38).
What are the key properties of 2-[[2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-tert-butylbutanamide?
2-[[2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-tert-butylbutanamide has a molecular weight of 598.21 g/mol, XLogP of 6.38, 11 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-propan-2-ylanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-tert-butylbutanamide is sourced from PubChem (CID 132749892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).