2-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]-(2-phenylethyl)amino]-N-tert-butylpropanamide

C31H39N3O4S — CID 132738348

IUPAC2-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]-(2-phenylethyl)amino]-N-tert-butylpropanamide
SMILESCc1ccc(N(CC(=O)N(CCc2ccccc2)C(C)C(=O)NC(C)(C)C)S(=O)(=O)c2ccccc2)cc1C
InChIInChI=1S/C31H39N3O4S/c1-23-17-18-27(21-24(23)2)34(39(37,38)28-15-11-8-12-16-28)22-29(35)33(20-19-26-13-9-7-10-14-26)25(3)30(36)32-31(4,5)6/h7-18,21,25H,19-20,22H2,1-6H3,(H,32,36)
InChIKeySZWTUTGZZKYAEN-UHFFFAOYSA-N
MW549.74 g/mol
LogP4.87
Rot. Bonds10

About 2-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]-(2-phenylethyl)amino]-N-tert-butylpropanamide

2-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]-(2-phenylethyl)amino]-N-tert-butylpropanamide (PubChem CID 132738348) has the molecular formula C31H39N3O4S and a molecular weight of 549.74 g/mol. Its IUPAC name is 2-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]-(2-phenylethyl)amino]-N-tert-butylpropanamide.

Molecular Properties

Compound Name2-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]-(2-phenylethyl)amino]-N-tert-butylpropanamide
PubChem CID132738348
Molecular FormulaC31H39N3O4S
Molecular Weight549.74 g/mol
Exact Mass549.27
IUPAC Name2-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]-(2-phenylethyl)amino]-N-tert-butylpropanamide
SMILESCc1ccc(N(CC(=O)N(CCc2ccccc2)C(C)C(=O)NC(C)(C)C)S(=O)(=O)c2ccccc2)cc1C
InChIInChI=1S/C31H39N3O4S/c1-23-17-18-27(21-24(23)2)34(39(37,38)28-15-11-8-12-16-28)22-29(35)33(20-19-26-13-9-7-10-14-26)25(3)30(36)32-31(4,5)6/h7-18,21,25H,19-20,22H2,1-6H3,(H,32,36)
InChIKeySZWTUTGZZKYAEN-UHFFFAOYSA-N
XLogP4.87
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.74
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]acetyl]-(2-phenylethyl)amino]-N-tert-butylpropanamide
CID 132746052
(2R)-2-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-tert-butylpropanamide
CID 125111118
(2R)-2-[benzyl-[2-(N-(4-chlorophenyl)sulfonyl-3,4-dimethylanilino)acetyl]amino]-N-tert-butylpropanamide
CID 125104910
N-tert-butyl-2-[[2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)acetyl]-(2-phenylethyl)amino]propanamide
CID 132739454
(2R)-N-tert-butyl-2-[[2-(4-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide
CID 125055368
N-tert-butyl-2-[[2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide
CID 132750405
N-tert-butyl-2-[[2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)acetyl]-(2-phenylethyl)amino]propanamide
CID 132743491
(2R)-N-tert-butyl-2-[[2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide
CID 125052822
N-tert-butyl-2-[[2-(3-chloro-4-methyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide
CID 132727869
2-[[2-(N-(4-chlorophenyl)sulfonyl-3,4-dimethylanilino)acetyl]-(2-phenylethyl)amino]-N-propylpropanamide
CID 132691203
N-tert-butyl-2-[[2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide
CID 132742315
(2R)-N-tert-butyl-2-[[2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide
CID 125060910

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]-(2-phenylethyl)amino]-N-tert-butylpropanamide?
The IUPAC name of 2-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]-(2-phenylethyl)amino]-N-tert-butylpropanamide (CID 132738348) is 2-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]-(2-phenylethyl)amino]-N-tert-butylpropanamide.
What is the SMILES notation for 2-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]-(2-phenylethyl)amino]-N-tert-butylpropanamide?
The canonical SMILES for 2-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]-(2-phenylethyl)amino]-N-tert-butylpropanamide is Cc1ccc(N(CC(=O)N(CCc2ccccc2)C(C)C(=O)NC(C)(C)C)S(=O)(=O)c2ccccc2)cc1C.
What is the InChIKey of 2-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]-(2-phenylethyl)amino]-N-tert-butylpropanamide?
The InChIKey is SZWTUTGZZKYAEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N3O4S/c1-23-17-18-27(21-24(23)2)34(39(37,38)28-15-11-8-12-16-28)22-29(35)33(20-19-26-13-9-7-10-14-26)25(3)30(36)32-31(4,5)6/h7-18,21,25H,19-20,22H2,1-6H3,(H,32,36).
What are the key properties of 2-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]-(2-phenylethyl)amino]-N-tert-butylpropanamide?
2-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]-(2-phenylethyl)amino]-N-tert-butylpropanamide has a molecular weight of 549.74 g/mol, XLogP of 4.87, 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)-3,4-dimethylanilino]acetyl]-(2-phenylethyl)amino]-N-tert-butylpropanamide is sourced from PubChem (CID 132738348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).