2-[N-(4-tert-butylphenyl)sulfonyl-3-(dimethylamino)anilino]-N-(2-hydroxyethyl)-N-(quinolin-2-ylmethyl)acetamide

C32H38N4O4S — CID 58978315

IUPAC2-[N-(4-tert-butylphenyl)sulfonyl-3-(dimethylamino)anilino]-N-(2-hydroxyethyl)-N-(quinolin-2-ylmethyl)acetamide
SMILESCN(C)c1cccc(N(CC(=O)N(CCO)Cc2ccc3ccccc3n2)S(=O)(=O)c2ccc(C(C)(C)C)cc2)c1
InChIInChI=1S/C32H38N4O4S/c1-32(2,3)25-14-17-29(18-15-25)41(39,40)36(28-11-8-10-27(21-28)34(4)5)23-31(38)35(19-20-37)22-26-16-13-24-9-6-7-12-30(24)33-26/h6-18,21,37H,19-20,22-23H2,1-5H3
InChIKeyOHCXRLQNKDPXEK-UHFFFAOYSA-N
MW574.75 g/mol
LogP4.81
Rot. Bonds10

About 2-[N-(4-tert-butylphenyl)sulfonyl-3-(dimethylamino)anilino]-N-(2-hydroxyethyl)-N-(quinolin-2-ylmethyl)acetamide

2-[N-(4-tert-butylphenyl)sulfonyl-3-(dimethylamino)anilino]-N-(2-hydroxyethyl)-N-(quinolin-2-ylmethyl)acetamide (PubChem CID 58978315) has the molecular formula C32H38N4O4S and a molecular weight of 574.75 g/mol. Its IUPAC name is 2-[N-(4-tert-butylphenyl)sulfonyl-3-(dimethylamino)anilino]-N-(2-hydroxyethyl)-N-(quinolin-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[N-(4-tert-butylphenyl)sulfonyl-3-(dimethylamino)anilino]-N-(2-hydroxyethyl)-N-(quinolin-2-ylmethyl)acetamide
PubChem CID58978315
Molecular FormulaC32H38N4O4S
Molecular Weight574.75 g/mol
Exact Mass574.26
IUPAC Name2-[N-(4-tert-butylphenyl)sulfonyl-3-(dimethylamino)anilino]-N-(2-hydroxyethyl)-N-(quinolin-2-ylmethyl)acetamide
SMILESCN(C)c1cccc(N(CC(=O)N(CCO)Cc2ccc3ccccc3n2)S(=O)(=O)c2ccc(C(C)(C)C)cc2)c1
InChIInChI=1S/C32H38N4O4S/c1-32(2,3)25-14-17-29(18-15-25)41(39,40)36(28-11-8-10-27(21-28)34(4)5)23-31(38)35(19-20-37)22-26-16-13-24-9-6-7-12-30(24)33-26/h6-18,21,37H,19-20,22-23H2,1-5H3
InChIKeyOHCXRLQNKDPXEK-UHFFFAOYSA-N
XLogP4.81
TPSA94.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.75
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-benzyl-2-[(4-tert-butylphenyl)sulfonyl-naphthalen-2-ylamino]-N-ethylacetamide
CID 58990667
2-(N-(4-tert-butylphenyl)sulfonyl-4-methylanilino)-N,N-bis(2-hydroxyethyl)acetamide
CID 10388987
N-benzyl-2-[(4-tert-butylphenyl)sulfonyl-quinolin-6-ylamino]-N-ethylacetamide
CID 58591194
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
3-(N-(4-tert-butylphenyl)sulfonylanilino)propanamide
CID 38893159
2-[(4-tert-butylphenyl)sulfonyl-quinolin-6-ylamino]-N-cyclopropyl-N-[(3-methoxyphenyl)methyl]acetamide
CID 58978350
ethyl 2-[(3-methoxyphenyl)sulfonyl-(quinolin-2-ylmethyl)amino]acetate
CID 67707635
N-(2-hydroxyethyl)-N-phenylnaphthalene-2-sulfonamide
CID 38869062
2-methyl-1-[methyl(quinolin-2-ylmethyl)amino]propan-2-ol
CID 78995605
N,N-dimethyl-3-quinolin-2-ylpropanamide
CID 110464890
ethyl 2-[propan-2-yl(quinolin-2-ylmethyl)amino]acetate
CID 62027380

Frequently Asked Questions

What is the IUPAC name of 2-[N-(4-tert-butylphenyl)sulfonyl-3-(dimethylamino)anilino]-N-(2-hydroxyethyl)-N-(quinolin-2-ylmethyl)acetamide?
The IUPAC name of 2-[N-(4-tert-butylphenyl)sulfonyl-3-(dimethylamino)anilino]-N-(2-hydroxyethyl)-N-(quinolin-2-ylmethyl)acetamide (CID 58978315) is 2-[N-(4-tert-butylphenyl)sulfonyl-3-(dimethylamino)anilino]-N-(2-hydroxyethyl)-N-(quinolin-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[N-(4-tert-butylphenyl)sulfonyl-3-(dimethylamino)anilino]-N-(2-hydroxyethyl)-N-(quinolin-2-ylmethyl)acetamide?
The canonical SMILES for 2-[N-(4-tert-butylphenyl)sulfonyl-3-(dimethylamino)anilino]-N-(2-hydroxyethyl)-N-(quinolin-2-ylmethyl)acetamide is CN(C)c1cccc(N(CC(=O)N(CCO)Cc2ccc3ccccc3n2)S(=O)(=O)c2ccc(C(C)(C)C)cc2)c1.
What is the InChIKey of 2-[N-(4-tert-butylphenyl)sulfonyl-3-(dimethylamino)anilino]-N-(2-hydroxyethyl)-N-(quinolin-2-ylmethyl)acetamide?
The InChIKey is OHCXRLQNKDPXEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N4O4S/c1-32(2,3)25-14-17-29(18-15-25)41(39,40)36(28-11-8-10-27(21-28)34(4)5)23-31(38)35(19-20-37)22-26-16-13-24-9-6-7-12-30(24)33-26/h6-18,21,37H,19-20,22-23H2,1-5H3.
What are the key properties of 2-[N-(4-tert-butylphenyl)sulfonyl-3-(dimethylamino)anilino]-N-(2-hydroxyethyl)-N-(quinolin-2-ylmethyl)acetamide?
2-[N-(4-tert-butylphenyl)sulfonyl-3-(dimethylamino)anilino]-N-(2-hydroxyethyl)-N-(quinolin-2-ylmethyl)acetamide has a molecular weight of 574.75 g/mol, XLogP of 4.81, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(4-tert-butylphenyl)sulfonyl-3-(dimethylamino)anilino]-N-(2-hydroxyethyl)-N-(quinolin-2-ylmethyl)acetamide is sourced from PubChem (CID 58978315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).