N-benzyl-2-[(4-tert-butylphenyl)sulfonyl-quinolin-6-ylamino]-N-ethylacetamide

C30H33N3O3S — CID 58591194

IUPACN-benzyl-2-[(4-tert-butylphenyl)sulfonyl-quinolin-6-ylamino]-N-ethylacetamide
SMILESCCN(Cc1ccccc1)C(=O)CN(c1ccc2ncccc2c1)S(=O)(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C30H33N3O3S/c1-5-32(21-23-10-7-6-8-11-23)29(34)22-33(26-15-18-28-24(20-26)12-9-19-31-28)37(35,36)27-16-13-25(14-17-27)30(2,3)4/h6-20H,5,21-22H2,1-4H3
InChIKeyBHPHJWIFUACWID-UHFFFAOYSA-N
MW515.68 g/mol
LogP5.78
Rot. Bonds8

About N-benzyl-2-[(4-tert-butylphenyl)sulfonyl-quinolin-6-ylamino]-N-ethylacetamide

N-benzyl-2-[(4-tert-butylphenyl)sulfonyl-quinolin-6-ylamino]-N-ethylacetamide (PubChem CID 58591194) has the molecular formula C30H33N3O3S and a molecular weight of 515.68 g/mol. Its IUPAC name is N-benzyl-2-[(4-tert-butylphenyl)sulfonyl-quinolin-6-ylamino]-N-ethylacetamide.

Molecular Properties

Compound NameN-benzyl-2-[(4-tert-butylphenyl)sulfonyl-quinolin-6-ylamino]-N-ethylacetamide
PubChem CID58591194
Molecular FormulaC30H33N3O3S
Molecular Weight515.68 g/mol
Exact Mass515.22
IUPAC NameN-benzyl-2-[(4-tert-butylphenyl)sulfonyl-quinolin-6-ylamino]-N-ethylacetamide
SMILESCCN(Cc1ccccc1)C(=O)CN(c1ccc2ncccc2c1)S(=O)(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C30H33N3O3S/c1-5-32(21-23-10-7-6-8-11-23)29(34)22-33(26-15-18-28-24(20-26)12-9-19-31-28)37(35,36)27-16-13-25(14-17-27)30(2,3)4/h6-20H,5,21-22H2,1-4H3
InChIKeyBHPHJWIFUACWID-UHFFFAOYSA-N
XLogP5.78
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.68
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-benzyl-2-[(4-tert-butylphenyl)sulfonyl-naphthalen-2-ylamino]-N-ethylacetamide
CID 58990667
ethyl 2-[benzenesulfonyl(quinolin-6-yl)amino]acetate
CID 54114997
2-[(4-tert-butylphenyl)sulfonyl-quinolin-6-ylamino]-N-cyclopropyl-N-[(3-methoxyphenyl)methyl]acetamide
CID 58978350
2-(N-(4-tert-butylphenyl)sulfonyl-4-methylanilino)-N,N-diethylacetamide
CID 10409682
N-benzyl-2-(N-(4-tert-butylphenyl)sulfonyl-4-methylanilino)-N-(2-cyanoethyl)acetamide
CID 58978395
2-[N-(4-tert-butylphenyl)sulfonyl-3-(dimethylamino)anilino]-N-(2-hydroxyethyl)-N-(quinolin-2-ylmethyl)acetamide
CID 58978315
2-[N-(benzenesulfonyl)-4-ethoxyanilino]-N,N-dibenzylacetamide
CID 30169640
2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]-N,N-dibenzylacetamide
CID 43891625
2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]-N,N-dibenzylacetamide
CID 3130598
N-benzyl-2-(3,4-difluoro-N-methylsulfonylanilino)-N-ethylacetamide
CID 113157686
N,N-dibenzyl-2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetamide
CID 22193700
N,N-dibenzyl-2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 43891681

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[(4-tert-butylphenyl)sulfonyl-quinolin-6-ylamino]-N-ethylacetamide?
The IUPAC name of N-benzyl-2-[(4-tert-butylphenyl)sulfonyl-quinolin-6-ylamino]-N-ethylacetamide (CID 58591194) is N-benzyl-2-[(4-tert-butylphenyl)sulfonyl-quinolin-6-ylamino]-N-ethylacetamide.
What is the SMILES notation for N-benzyl-2-[(4-tert-butylphenyl)sulfonyl-quinolin-6-ylamino]-N-ethylacetamide?
The canonical SMILES for N-benzyl-2-[(4-tert-butylphenyl)sulfonyl-quinolin-6-ylamino]-N-ethylacetamide is CCN(Cc1ccccc1)C(=O)CN(c1ccc2ncccc2c1)S(=O)(=O)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of N-benzyl-2-[(4-tert-butylphenyl)sulfonyl-quinolin-6-ylamino]-N-ethylacetamide?
The InChIKey is BHPHJWIFUACWID-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N3O3S/c1-5-32(21-23-10-7-6-8-11-23)29(34)22-33(26-15-18-28-24(20-26)12-9-19-31-28)37(35,36)27-16-13-25(14-17-27)30(2,3)4/h6-20H,5,21-22H2,1-4H3.
What are the key properties of N-benzyl-2-[(4-tert-butylphenyl)sulfonyl-quinolin-6-ylamino]-N-ethylacetamide?
N-benzyl-2-[(4-tert-butylphenyl)sulfonyl-quinolin-6-ylamino]-N-ethylacetamide has a molecular weight of 515.68 g/mol, XLogP of 5.78, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[(4-tert-butylphenyl)sulfonyl-quinolin-6-ylamino]-N-ethylacetamide is sourced from PubChem (CID 58591194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).