2-[(4-tert-butylphenyl)sulfonyl-quinolin-6-ylamino]-N-cyclopropyl-N-[(3-methoxyphenyl)methyl]acetamide

C32H35N3O4S — CID 58978350

IUPAC2-[(4-tert-butylphenyl)sulfonyl-quinolin-6-ylamino]-N-cyclopropyl-N-[(3-methoxyphenyl)methyl]acetamide
SMILESCOc1cccc(CN(C(=O)CN(c2ccc3ncccc3c2)S(=O)(=O)c2ccc(C(C)(C)C)cc2)C2CC2)c1
InChIInChI=1S/C32H35N3O4S/c1-32(2,3)25-10-15-29(16-11-25)40(37,38)35(27-14-17-30-24(20-27)8-6-18-33-30)22-31(36)34(26-12-13-26)21-23-7-5-9-28(19-23)39-4/h5-11,14-20,26H,12-13,21-22H2,1-4H3
InChIKeyGUBDUFHCGUSPHG-UHFFFAOYSA-N
MW557.72 g/mol
LogP5.93
Rot. Bonds9

About 2-[(4-tert-butylphenyl)sulfonyl-quinolin-6-ylamino]-N-cyclopropyl-N-[(3-methoxyphenyl)methyl]acetamide

2-[(4-tert-butylphenyl)sulfonyl-quinolin-6-ylamino]-N-cyclopropyl-N-[(3-methoxyphenyl)methyl]acetamide (PubChem CID 58978350) has the molecular formula C32H35N3O4S and a molecular weight of 557.72 g/mol. Its IUPAC name is 2-[(4-tert-butylphenyl)sulfonyl-quinolin-6-ylamino]-N-cyclopropyl-N-[(3-methoxyphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[(4-tert-butylphenyl)sulfonyl-quinolin-6-ylamino]-N-cyclopropyl-N-[(3-methoxyphenyl)methyl]acetamide
PubChem CID58978350
Molecular FormulaC32H35N3O4S
Molecular Weight557.72 g/mol
Exact Mass557.23
IUPAC Name2-[(4-tert-butylphenyl)sulfonyl-quinolin-6-ylamino]-N-cyclopropyl-N-[(3-methoxyphenyl)methyl]acetamide
SMILESCOc1cccc(CN(C(=O)CN(c2ccc3ncccc3c2)S(=O)(=O)c2ccc(C(C)(C)C)cc2)C2CC2)c1
InChIInChI=1S/C32H35N3O4S/c1-32(2,3)25-10-15-29(16-11-25)40(37,38)35(27-14-17-30-24(20-27)8-6-18-33-30)22-31(36)34(26-12-13-26)21-23-7-5-9-28(19-23)39-4/h5-11,14-20,26H,12-13,21-22H2,1-4H3
InChIKeyGUBDUFHCGUSPHG-UHFFFAOYSA-N
XLogP5.93
TPSA79.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.72
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-benzyl-2-[(4-tert-butylphenyl)sulfonyl-quinolin-6-ylamino]-N-ethylacetamide
CID 58591194
N-benzyl-2-[(4-tert-butylphenyl)sulfonyl-naphthalen-2-ylamino]-N-ethylacetamide
CID 58990667
2-[[2-(4-tert-butyl-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide
CID 132630518
N-cyclohexyl-2-[(3-methoxyphenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]propanamide
CID 132642816
(2R)-N-cyclohexyl-2-[[2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]butanamide
CID 100589846
(2S)-N-cyclohexyl-2-[(3-methoxyphenyl)methyl-[2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide
CID 100508041
N-cyclopentyl-2-[[2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]butanamide
CID 132636661
N-cyclopentyl-2-[[2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide
CID 133261359
(2S)-N-cyclohexyl-2-[(3-methoxyphenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]butanamide
CID 100590828
(2S)-2-[[2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide
CID 100507900
N-cyclohexyl-2-[(3-methoxyphenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-3-phenylpropanamide
CID 133212764
(2S)-2-[[2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100545684

Frequently Asked Questions

What is the IUPAC name of 2-[(4-tert-butylphenyl)sulfonyl-quinolin-6-ylamino]-N-cyclopropyl-N-[(3-methoxyphenyl)methyl]acetamide?
The IUPAC name of 2-[(4-tert-butylphenyl)sulfonyl-quinolin-6-ylamino]-N-cyclopropyl-N-[(3-methoxyphenyl)methyl]acetamide (CID 58978350) is 2-[(4-tert-butylphenyl)sulfonyl-quinolin-6-ylamino]-N-cyclopropyl-N-[(3-methoxyphenyl)methyl]acetamide.
What is the SMILES notation for 2-[(4-tert-butylphenyl)sulfonyl-quinolin-6-ylamino]-N-cyclopropyl-N-[(3-methoxyphenyl)methyl]acetamide?
The canonical SMILES for 2-[(4-tert-butylphenyl)sulfonyl-quinolin-6-ylamino]-N-cyclopropyl-N-[(3-methoxyphenyl)methyl]acetamide is COc1cccc(CN(C(=O)CN(c2ccc3ncccc3c2)S(=O)(=O)c2ccc(C(C)(C)C)cc2)C2CC2)c1.
What is the InChIKey of 2-[(4-tert-butylphenyl)sulfonyl-quinolin-6-ylamino]-N-cyclopropyl-N-[(3-methoxyphenyl)methyl]acetamide?
The InChIKey is GUBDUFHCGUSPHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35N3O4S/c1-32(2,3)25-10-15-29(16-11-25)40(37,38)35(27-14-17-30-24(20-27)8-6-18-33-30)22-31(36)34(26-12-13-26)21-23-7-5-9-28(19-23)39-4/h5-11,14-20,26H,12-13,21-22H2,1-4H3.
What are the key properties of 2-[(4-tert-butylphenyl)sulfonyl-quinolin-6-ylamino]-N-cyclopropyl-N-[(3-methoxyphenyl)methyl]acetamide?
2-[(4-tert-butylphenyl)sulfonyl-quinolin-6-ylamino]-N-cyclopropyl-N-[(3-methoxyphenyl)methyl]acetamide has a molecular weight of 557.72 g/mol, XLogP of 5.93, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-tert-butylphenyl)sulfonyl-quinolin-6-ylamino]-N-cyclopropyl-N-[(3-methoxyphenyl)methyl]acetamide is sourced from PubChem (CID 58978350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).