3-[2-chloro-4-[6-methoxy-2-methyl-3-(2-methylpropyl)quinoline-4-carbonyl]phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-5-methylthiophene-2-sulfonamide

C32H32ClN3O5S2 — CID 91543411

IUPAC3-[2-chloro-4-[6-methoxy-2-methyl-3-(2-methylpropyl)quinoline-4-carbonyl]phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-5-methylthiophene-2-sulfonamide
SMILESCOc1ccc2nc(C)c(CC(C)C)c(C(=O)c3ccc(-c4cc(C)sc4S(=O)(=O)Nc4noc(C)c4C)c(Cl)c3)c2c1
InChIInChI=1S/C32H32ClN3O5S2/c1-16(2)12-24-19(5)34-28-11-9-22(40-7)15-26(28)29(24)30(37)21-8-10-23(27(33)14-21)25-13-17(3)42-32(25)43(38,39)36-31-18(4)20(6)41-35-31/h8-11,13-16H,12H2,1-7H3,(H,35,36)
InChIKeyRQDFBAMWGVUFFG-UHFFFAOYSA-N
MW638.21 g/mol
LogP8.08
Rot. Bonds9

About 3-[2-chloro-4-[6-methoxy-2-methyl-3-(2-methylpropyl)quinoline-4-carbonyl]phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-5-methylthiophene-2-sulfonamide

3-[2-chloro-4-[6-methoxy-2-methyl-3-(2-methylpropyl)quinoline-4-carbonyl]phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-5-methylthiophene-2-sulfonamide (PubChem CID 91543411) has the molecular formula C32H32ClN3O5S2 and a molecular weight of 638.21 g/mol. Its IUPAC name is 3-[2-chloro-4-[6-methoxy-2-methyl-3-(2-methylpropyl)quinoline-4-carbonyl]phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-5-methylthiophene-2-sulfonamide.

Molecular Properties

Compound Name3-[2-chloro-4-[6-methoxy-2-methyl-3-(2-methylpropyl)quinoline-4-carbonyl]phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-5-methylthiophene-2-sulfonamide
PubChem CID91543411
Molecular FormulaC32H32ClN3O5S2
Molecular Weight638.21 g/mol
Exact Mass637.15
IUPAC Name3-[2-chloro-4-[6-methoxy-2-methyl-3-(2-methylpropyl)quinoline-4-carbonyl]phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-5-methylthiophene-2-sulfonamide
SMILESCOc1ccc2nc(C)c(CC(C)C)c(C(=O)c3ccc(-c4cc(C)sc4S(=O)(=O)Nc4noc(C)c4C)c(Cl)c3)c2c1
InChIInChI=1S/C32H32ClN3O5S2/c1-16(2)12-24-19(5)34-28-11-9-22(40-7)15-26(28)29(24)30(37)21-8-10-23(27(33)14-21)25-13-17(3)42-32(25)43(38,39)36-31-18(4)20(6)41-35-31/h8-11,13-16H,12H2,1-7H3,(H,35,36)
InChIKeyRQDFBAMWGVUFFG-UHFFFAOYSA-N
XLogP8.08
TPSA111.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.21
LogP ≤ 58.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

3-[2-chloro-4-[[6-methoxy-2-methyl-3-(2-methylpropyl)quinolin-4-yl]oxymethyl]phenyl]-5-methylthiophene-2-sulfonic acid
CID 87489481
3-[2-chloro-4-[(5-phenyl-2-propyl-1,2,4-triazol-3-yl)methyl]phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-5-methylthiophene-2-sulfonamide
CID 25051812
N-(4,5-dimethyl-1,2-oxazol-3-yl)-3-[4-[(3-methoxy-4,6-dimethylpyrazolo[4,3-c]pyridin-1-yl)methyl]-2-(2-methoxyethoxy)phenyl]-5-methylthiophene-2-sulfonamide
CID 25049853
(3,4-dichlorophenyl)-(6-methoxynaphthalen-2-yl)methanone
CID 146007325
(2S)-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-[(4-methoxyphenyl)sulfonylamino]-N-methylpropanamide
CID 55938250
3-(2-chloro-4-methoxyphenyl)-1,2-oxazole-5-carboxylic acid
CID 117386929
(3,4-dichlorophenyl)-(4-methoxyphenyl)methanone
CID 2758123
4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-N-(5-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 162691673
6-methoxy-2,4-dimethylquinolin-3-ol
CID 123803220
4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl-methylamino]-3-[(4-methoxyphenyl)sulfonylamino]benzoic acid
CID 50767192
N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-7-methoxyisoquinolin-1-amine
CID 106539045
[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2,4-dimethylquinoline-3-carboxylate
CID 8825277

Frequently Asked Questions

What is the IUPAC name of 3-[2-chloro-4-[6-methoxy-2-methyl-3-(2-methylpropyl)quinoline-4-carbonyl]phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-5-methylthiophene-2-sulfonamide?
The IUPAC name of 3-[2-chloro-4-[6-methoxy-2-methyl-3-(2-methylpropyl)quinoline-4-carbonyl]phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-5-methylthiophene-2-sulfonamide (CID 91543411) is 3-[2-chloro-4-[6-methoxy-2-methyl-3-(2-methylpropyl)quinoline-4-carbonyl]phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-5-methylthiophene-2-sulfonamide.
What is the SMILES notation for 3-[2-chloro-4-[6-methoxy-2-methyl-3-(2-methylpropyl)quinoline-4-carbonyl]phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-5-methylthiophene-2-sulfonamide?
The canonical SMILES for 3-[2-chloro-4-[6-methoxy-2-methyl-3-(2-methylpropyl)quinoline-4-carbonyl]phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-5-methylthiophene-2-sulfonamide is COc1ccc2nc(C)c(CC(C)C)c(C(=O)c3ccc(-c4cc(C)sc4S(=O)(=O)Nc4noc(C)c4C)c(Cl)c3)c2c1.
What is the InChIKey of 3-[2-chloro-4-[6-methoxy-2-methyl-3-(2-methylpropyl)quinoline-4-carbonyl]phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-5-methylthiophene-2-sulfonamide?
The InChIKey is RQDFBAMWGVUFFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32ClN3O5S2/c1-16(2)12-24-19(5)34-28-11-9-22(40-7)15-26(28)29(24)30(37)21-8-10-23(27(33)14-21)25-13-17(3)42-32(25)43(38,39)36-31-18(4)20(6)41-35-31/h8-11,13-16H,12H2,1-7H3,(H,35,36).
What are the key properties of 3-[2-chloro-4-[6-methoxy-2-methyl-3-(2-methylpropyl)quinoline-4-carbonyl]phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-5-methylthiophene-2-sulfonamide?
3-[2-chloro-4-[6-methoxy-2-methyl-3-(2-methylpropyl)quinoline-4-carbonyl]phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-5-methylthiophene-2-sulfonamide has a molecular weight of 638.21 g/mol, XLogP of 8.08, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-chloro-4-[6-methoxy-2-methyl-3-(2-methylpropyl)quinoline-4-carbonyl]phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-5-methylthiophene-2-sulfonamide is sourced from PubChem (CID 91543411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).