N-benzyl-2-(N-(4-tert-butylphenyl)sulfonyl-4-methylanilino)-N-(2-cyanoethyl)acetamide

C29H33N3O3S — CID 58978395

IUPACN-benzyl-2-(N-(4-tert-butylphenyl)sulfonyl-4-methylanilino)-N-(2-cyanoethyl)acetamide
SMILESCc1ccc(N(CC(=O)N(CCC#N)Cc2ccccc2)S(=O)(=O)c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C29H33N3O3S/c1-23-11-15-26(16-12-23)32(36(34,35)27-17-13-25(14-18-27)29(2,3)4)22-28(33)31(20-8-19-30)21-24-9-6-5-7-10-24/h5-7,9-18H,8,20-22H2,1-4H3
InChIKeyIOOHPGFBOHMIAQ-UHFFFAOYSA-N
MW503.67 g/mol
LogP5.43
Rot. Bonds9

About N-benzyl-2-(N-(4-tert-butylphenyl)sulfonyl-4-methylanilino)-N-(2-cyanoethyl)acetamide

N-benzyl-2-(N-(4-tert-butylphenyl)sulfonyl-4-methylanilino)-N-(2-cyanoethyl)acetamide (PubChem CID 58978395) has the molecular formula C29H33N3O3S and a molecular weight of 503.67 g/mol. Its IUPAC name is N-benzyl-2-(N-(4-tert-butylphenyl)sulfonyl-4-methylanilino)-N-(2-cyanoethyl)acetamide.

Molecular Properties

Compound NameN-benzyl-2-(N-(4-tert-butylphenyl)sulfonyl-4-methylanilino)-N-(2-cyanoethyl)acetamide
PubChem CID58978395
Molecular FormulaC29H33N3O3S
Molecular Weight503.67 g/mol
Exact Mass503.22
IUPAC NameN-benzyl-2-(N-(4-tert-butylphenyl)sulfonyl-4-methylanilino)-N-(2-cyanoethyl)acetamide
SMILESCc1ccc(N(CC(=O)N(CCC#N)Cc2ccccc2)S(=O)(=O)c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C29H33N3O3S/c1-23-11-15-26(16-12-23)32(36(34,35)27-17-13-25(14-18-27)29(2,3)4)22-28(33)31(20-8-19-30)21-24-9-6-5-7-10-24/h5-7,9-18H,8,20-22H2,1-4H3
InChIKeyIOOHPGFBOHMIAQ-UHFFFAOYSA-N
XLogP5.43
TPSA81.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.67
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(N-(4-tert-butylphenyl)sulfonyl-4-methylanilino)-N,N-bis(2-hydroxyethyl)acetamide
CID 10388987
2-(N-(4-tert-butylphenyl)sulfonyl-4-methylanilino)-N,N-diethylacetamide
CID 10409682
2-(N-(4-tert-butylphenyl)sulfonyl-4-methylanilino)acetic acid
CID 58978369
N-benzyl-2-[(4-tert-butylphenyl)sulfonyl-naphthalen-2-ylamino]-N-ethylacetamide
CID 58990667
N,N-dibenzyl-2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 43891681
N-benzyl-2-[(4-tert-butylphenyl)sulfonyl-quinolin-6-ylamino]-N-ethylacetamide
CID 58591194
N-(2-cyanoethyl)-N-methyl-3-(4-methyl-N-(4-methylphenyl)sulfonylanilino)propanamide
CID 78796839
N-benzyl-4-methyl-N-(4-phenylphenyl)benzenesulfonamide
CID 162402411
N,N-diethyl-2-(4-methyl-N-[4-(trifluoromethyl)phenyl]sulfonylanilino)acetamide
CID 142673074
N,N-dibenzyl-2-[(4-methylphenyl)sulfonyl-(2-phenylethyl)amino]acetamide
CID 126067531
2-[N-(benzenesulfonyl)-4-ethoxyanilino]-N,N-dibenzylacetamide
CID 30169640
N-benzyl-N-(4-fluorophenyl)-4-methylbenzenesulfonamide
CID 35766204

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-(N-(4-tert-butylphenyl)sulfonyl-4-methylanilino)-N-(2-cyanoethyl)acetamide?
The IUPAC name of N-benzyl-2-(N-(4-tert-butylphenyl)sulfonyl-4-methylanilino)-N-(2-cyanoethyl)acetamide (CID 58978395) is N-benzyl-2-(N-(4-tert-butylphenyl)sulfonyl-4-methylanilino)-N-(2-cyanoethyl)acetamide.
What is the SMILES notation for N-benzyl-2-(N-(4-tert-butylphenyl)sulfonyl-4-methylanilino)-N-(2-cyanoethyl)acetamide?
The canonical SMILES for N-benzyl-2-(N-(4-tert-butylphenyl)sulfonyl-4-methylanilino)-N-(2-cyanoethyl)acetamide is Cc1ccc(N(CC(=O)N(CCC#N)Cc2ccccc2)S(=O)(=O)c2ccc(C(C)(C)C)cc2)cc1.
What is the InChIKey of N-benzyl-2-(N-(4-tert-butylphenyl)sulfonyl-4-methylanilino)-N-(2-cyanoethyl)acetamide?
The InChIKey is IOOHPGFBOHMIAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N3O3S/c1-23-11-15-26(16-12-23)32(36(34,35)27-17-13-25(14-18-27)29(2,3)4)22-28(33)31(20-8-19-30)21-24-9-6-5-7-10-24/h5-7,9-18H,8,20-22H2,1-4H3.
What are the key properties of N-benzyl-2-(N-(4-tert-butylphenyl)sulfonyl-4-methylanilino)-N-(2-cyanoethyl)acetamide?
N-benzyl-2-(N-(4-tert-butylphenyl)sulfonyl-4-methylanilino)-N-(2-cyanoethyl)acetamide has a molecular weight of 503.67 g/mol, XLogP of 5.43, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-(N-(4-tert-butylphenyl)sulfonyl-4-methylanilino)-N-(2-cyanoethyl)acetamide is sourced from PubChem (CID 58978395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).