2-[[2-[N-(benzenesulfonyl)-4-methylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-tert-butylbutanamide

C31H39N3O4S — CID 132738373

IUPAC2-[[2-[N-(benzenesulfonyl)-4-methylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-tert-butylbutanamide
SMILESCCC(C(=O)NC(C)(C)C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C31H39N3O4S/c1-7-28(30(36)32-31(4,5)6)33(21-25-17-13-23(2)14-18-25)29(35)22-34(26-19-15-24(3)16-20-26)39(37,38)27-11-9-8-10-12-27/h8-20,28H,7,21-22H2,1-6H3,(H,32,36)
InChIKeyGURFTQYMPNJXBH-UHFFFAOYSA-N
MW549.74 g/mol
LogP5.22
Rot. Bonds10

About 2-[[2-[N-(benzenesulfonyl)-4-methylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-tert-butylbutanamide

2-[[2-[N-(benzenesulfonyl)-4-methylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-tert-butylbutanamide (PubChem CID 132738373) has the molecular formula C31H39N3O4S and a molecular weight of 549.74 g/mol. Its IUPAC name is 2-[[2-[N-(benzenesulfonyl)-4-methylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-tert-butylbutanamide.

Molecular Properties

Compound Name2-[[2-[N-(benzenesulfonyl)-4-methylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-tert-butylbutanamide
PubChem CID132738373
Molecular FormulaC31H39N3O4S
Molecular Weight549.74 g/mol
Exact Mass549.27
IUPAC Name2-[[2-[N-(benzenesulfonyl)-4-methylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-tert-butylbutanamide
SMILESCCC(C(=O)NC(C)(C)C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C31H39N3O4S/c1-7-28(30(36)32-31(4,5)6)33(21-25-17-13-23(2)14-18-25)29(35)22-34(26-19-15-24(3)16-20-26)39(37,38)27-11-9-8-10-12-27/h8-20,28H,7,21-22H2,1-6H3,(H,32,36)
InChIKeyGURFTQYMPNJXBH-UHFFFAOYSA-N
XLogP5.22
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.74
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-tert-butyl-2-[[2-(N-(4-fluorophenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]butanamide
CID 132739467
2-[[2-[N-(benzenesulfonyl)-4-methylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide
CID 133147442
(2R)-N-tert-butyl-2-[[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]butanamide
CID 125061236
2-[[2-[N-(benzenesulfonyl)anilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-tert-butylbutanamide
CID 132739982
2-[[2-[N-(benzenesulfonyl)-3-chloroanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-tert-butylbutanamide
CID 132743490
(2R)-2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-tert-butylbutanamide
CID 125062007
2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-tert-butylbutanamide
CID 132741750
(2R)-2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-tert-butylbutanamide
CID 125050117
N-tert-butyl-2-[(4-fluorophenyl)methyl-[2-(N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]butanamide
CID 132740442
(2R)-N-tert-butyl-2-[(4-methylphenyl)methyl-[2-(N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 125111300
2-[[2-[N-(benzenesulfonyl)-4-chloroanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide
CID 133147452
2-[[2-[N-(benzenesulfonyl)-2,3-dimethylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-tert-butylbutanamide
CID 132741707

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[N-(benzenesulfonyl)-4-methylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-tert-butylbutanamide?
The IUPAC name of 2-[[2-[N-(benzenesulfonyl)-4-methylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-tert-butylbutanamide (CID 132738373) is 2-[[2-[N-(benzenesulfonyl)-4-methylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-tert-butylbutanamide.
What is the SMILES notation for 2-[[2-[N-(benzenesulfonyl)-4-methylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-tert-butylbutanamide?
The canonical SMILES for 2-[[2-[N-(benzenesulfonyl)-4-methylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-tert-butylbutanamide is CCC(C(=O)NC(C)(C)C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[[2-[N-(benzenesulfonyl)-4-methylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-tert-butylbutanamide?
The InChIKey is GURFTQYMPNJXBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N3O4S/c1-7-28(30(36)32-31(4,5)6)33(21-25-17-13-23(2)14-18-25)29(35)22-34(26-19-15-24(3)16-20-26)39(37,38)27-11-9-8-10-12-27/h8-20,28H,7,21-22H2,1-6H3,(H,32,36).
What are the key properties of 2-[[2-[N-(benzenesulfonyl)-4-methylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-tert-butylbutanamide?
2-[[2-[N-(benzenesulfonyl)-4-methylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-tert-butylbutanamide has a molecular weight of 549.74 g/mol, XLogP of 5.22, 10 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-methylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-tert-butylbutanamide is sourced from PubChem (CID 132738373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).