2-(4-methyl-N-(2-methylphenyl)sulfonylanilino)-N-(quinolin-2-ylmethyl)butanamide

C28H29N3O3S — CID 91124355

IUPAC2-(4-methyl-N-(2-methylphenyl)sulfonylanilino)-N-(quinolin-2-ylmethyl)butanamide
SMILESCCC(C(=O)NCc1ccc2ccccc2n1)N(c1ccc(C)cc1)S(=O)(=O)c1ccccc1C
InChIInChI=1S/C28H29N3O3S/c1-4-26(28(32)29-19-23-16-15-22-10-6-7-11-25(22)30-23)31(24-17-13-20(2)14-18-24)35(33,34)27-12-8-5-9-21(27)3/h5-18,26H,4,19H2,1-3H3,(H,29,32)
InChIKeyQVJNEFMIFPBHFD-UHFFFAOYSA-N
MW487.63 g/mol
LogP5.14
Rot. Bonds8

About 2-(4-methyl-N-(2-methylphenyl)sulfonylanilino)-N-(quinolin-2-ylmethyl)butanamide

2-(4-methyl-N-(2-methylphenyl)sulfonylanilino)-N-(quinolin-2-ylmethyl)butanamide (PubChem CID 91124355) has the molecular formula C28H29N3O3S and a molecular weight of 487.63 g/mol. Its IUPAC name is 2-(4-methyl-N-(2-methylphenyl)sulfonylanilino)-N-(quinolin-2-ylmethyl)butanamide.

Molecular Properties

Compound Name2-(4-methyl-N-(2-methylphenyl)sulfonylanilino)-N-(quinolin-2-ylmethyl)butanamide
PubChem CID91124355
Molecular FormulaC28H29N3O3S
Molecular Weight487.63 g/mol
Exact Mass487.19
IUPAC Name2-(4-methyl-N-(2-methylphenyl)sulfonylanilino)-N-(quinolin-2-ylmethyl)butanamide
SMILESCCC(C(=O)NCc1ccc2ccccc2n1)N(c1ccc(C)cc1)S(=O)(=O)c1ccccc1C
InChIInChI=1S/C28H29N3O3S/c1-4-26(28(32)29-19-23-16-15-22-10-6-7-11-25(22)30-23)31(24-17-13-20(2)14-18-24)35(33,34)27-12-8-5-9-21(27)3/h5-18,26H,4,19H2,1-3H3,(H,29,32)
InChIKeyQVJNEFMIFPBHFD-UHFFFAOYSA-N
XLogP5.14
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.63
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-cyanoethyl)-2-(2-methoxy-N-(2-methylphenyl)sulfonylanilino)butanamide
CID 91455361
4-[ethyl(methyl)amino]-N-(quinolin-2-ylmethyl)benzamide
CID 71936715
quinolin-2-ylmethylcarbamothioic S-acid
CID 135200378
2-(4-chloro-N-methylsulfonylanilino)-N-(naphthalen-1-ylmethyl)butanamide
CID 133218974
2-(4-methyl-N-methylsulfonylanilino)-N-[(3-propan-2-yloxyphenyl)methyl]butanamide
CID 53284131
N-[(2-fluorophenyl)methyl]-2-(N-methylsulfonylanilino)butanamide
CID 53282949
2-(4-methyl-N-methylsulfonylanilino)-N-[(4-propan-2-yloxyphenyl)methyl]butanamide
CID 43909120
2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]butanamide
CID 132663369
2-methylsulfonyl-N-(2-quinolin-2-ylethyl)propanamide
CID 71938888
methyl (2S)-2-(quinolin-2-ylmethylamino)propanoate
CID 61141163
N-[2-(3,4-dimethylphenoxy)ethyl]-2-(4-methyl-N-methylsulfonylanilino)butanamide
CID 133229474
N-[1-(2-fluorophenyl)ethyl]-2-methyl-N-(4-methylphenyl)benzenesulfonamide
CID 67283394

Frequently Asked Questions

What is the IUPAC name of 2-(4-methyl-N-(2-methylphenyl)sulfonylanilino)-N-(quinolin-2-ylmethyl)butanamide?
The IUPAC name of 2-(4-methyl-N-(2-methylphenyl)sulfonylanilino)-N-(quinolin-2-ylmethyl)butanamide (CID 91124355) is 2-(4-methyl-N-(2-methylphenyl)sulfonylanilino)-N-(quinolin-2-ylmethyl)butanamide.
What is the SMILES notation for 2-(4-methyl-N-(2-methylphenyl)sulfonylanilino)-N-(quinolin-2-ylmethyl)butanamide?
The canonical SMILES for 2-(4-methyl-N-(2-methylphenyl)sulfonylanilino)-N-(quinolin-2-ylmethyl)butanamide is CCC(C(=O)NCc1ccc2ccccc2n1)N(c1ccc(C)cc1)S(=O)(=O)c1ccccc1C.
What is the InChIKey of 2-(4-methyl-N-(2-methylphenyl)sulfonylanilino)-N-(quinolin-2-ylmethyl)butanamide?
The InChIKey is QVJNEFMIFPBHFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O3S/c1-4-26(28(32)29-19-23-16-15-22-10-6-7-11-25(22)30-23)31(24-17-13-20(2)14-18-24)35(33,34)27-12-8-5-9-21(27)3/h5-18,26H,4,19H2,1-3H3,(H,29,32).
What are the key properties of 2-(4-methyl-N-(2-methylphenyl)sulfonylanilino)-N-(quinolin-2-ylmethyl)butanamide?
2-(4-methyl-N-(2-methylphenyl)sulfonylanilino)-N-(quinolin-2-ylmethyl)butanamide has a molecular weight of 487.63 g/mol, XLogP of 5.14, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methyl-N-(2-methylphenyl)sulfonylanilino)-N-(quinolin-2-ylmethyl)butanamide is sourced from PubChem (CID 91124355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).