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

C31H39N3O6S — CID 132746052

IUPAC2-[[2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]acetyl]-(2-phenylethyl)amino]-N-tert-butylpropanamide
SMILESCOc1ccc(N(CC(=O)N(CCc2ccccc2)C(C)C(=O)NC(C)(C)C)S(=O)(=O)c2ccccc2)cc1OC
InChIInChI=1S/C31H39N3O6S/c1-23(30(36)32-31(2,3)4)33(20-19-24-13-9-7-10-14-24)29(35)22-34(41(37,38)26-15-11-8-12-16-26)25-17-18-27(39-5)28(21-25)40-6/h7-18,21,23H,19-20,22H2,1-6H3,(H,32,36)
InChIKeyUXTUCMIGUSBRTN-UHFFFAOYSA-N
MW581.74 g/mol
LogP4.27
Rot. Bonds12

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

2-[[2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]acetyl]-(2-phenylethyl)amino]-N-tert-butylpropanamide (PubChem CID 132746052) has the molecular formula C31H39N3O6S and a molecular weight of 581.74 g/mol. Its IUPAC name is 2-[[2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]acetyl]-(2-phenylethyl)amino]-N-tert-butylpropanamide.

Molecular Properties

Compound Name2-[[2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]acetyl]-(2-phenylethyl)amino]-N-tert-butylpropanamide
PubChem CID132746052
Molecular FormulaC31H39N3O6S
Molecular Weight581.74 g/mol
Exact Mass581.26
IUPAC Name2-[[2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]acetyl]-(2-phenylethyl)amino]-N-tert-butylpropanamide
SMILESCOc1ccc(N(CC(=O)N(CCc2ccccc2)C(C)C(=O)NC(C)(C)C)S(=O)(=O)c2ccccc2)cc1OC
InChIInChI=1S/C31H39N3O6S/c1-23(30(36)32-31(2,3)4)33(20-19-24-13-9-7-10-14-24)29(35)22-34(41(37,38)26-15-11-8-12-16-26)25-17-18-27(39-5)28(21-25)40-6/h7-18,21,23H,19-20,22H2,1-6H3,(H,32,36)
InChIKeyUXTUCMIGUSBRTN-UHFFFAOYSA-N
XLogP4.27
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.74
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-N-tert-butyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide
CID 125058501
2-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]-(2-phenylethyl)amino]-N-tert-butylpropanamide
CID 132738348
N-tert-butyl-2-[[2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide
CID 132750405
(2R)-2-[[2-[N-(benzenesulfonyl)-2-methoxy-5-methylanilino]acetyl]-(2-phenylethyl)amino]-N-tert-butylpropanamide
CID 125056547
2-[[2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-tert-butylpropanamide
CID 132746055
(2R)-2-[[2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-tert-butylpropanamide
CID 125096232
(2R)-N-tert-butyl-2-[[2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide
CID 125060910
2-[[2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propan-2-ylpropanamide
CID 132692955
(2S)-2-[[2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propan-2-ylpropanamide
CID 100722459
N-tert-butyl-2-[[2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide
CID 132742315
(2R)-N-tert-butyl-2-[[2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide
CID 125057772
(2R)-N-tert-butyl-2-[[2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide
CID 125050855

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]acetyl]-(2-phenylethyl)amino]-N-tert-butylpropanamide?
The IUPAC name of 2-[[2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]acetyl]-(2-phenylethyl)amino]-N-tert-butylpropanamide (CID 132746052) is 2-[[2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]acetyl]-(2-phenylethyl)amino]-N-tert-butylpropanamide.
What is the SMILES notation for 2-[[2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]acetyl]-(2-phenylethyl)amino]-N-tert-butylpropanamide?
The canonical SMILES for 2-[[2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]acetyl]-(2-phenylethyl)amino]-N-tert-butylpropanamide is COc1ccc(N(CC(=O)N(CCc2ccccc2)C(C)C(=O)NC(C)(C)C)S(=O)(=O)c2ccccc2)cc1OC.
What is the InChIKey of 2-[[2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]acetyl]-(2-phenylethyl)amino]-N-tert-butylpropanamide?
The InChIKey is UXTUCMIGUSBRTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N3O6S/c1-23(30(36)32-31(2,3)4)33(20-19-24-13-9-7-10-14-24)29(35)22-34(41(37,38)26-15-11-8-12-16-26)25-17-18-27(39-5)28(21-25)40-6/h7-18,21,23H,19-20,22H2,1-6H3,(H,32,36).
What are the key properties of 2-[[2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]acetyl]-(2-phenylethyl)amino]-N-tert-butylpropanamide?
2-[[2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]acetyl]-(2-phenylethyl)amino]-N-tert-butylpropanamide has a molecular weight of 581.74 g/mol, XLogP of 4.27, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]acetyl]-(2-phenylethyl)amino]-N-tert-butylpropanamide is sourced from PubChem (CID 132746052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).