N-(3-chlorophenyl)-N-[(7,8-difluoro-2-oxo-1H-quinolin-4-yl)methyl]-2,4-dimethyl-1,3-thiazole-5-sulfonamide

C21H16ClF2N3O3S2 — CID 24782399

IUPACN-(3-chlorophenyl)-N-[(7,8-difluoro-2-oxo-1H-quinolin-4-yl)methyl]-2,4-dimethyl-1,3-thiazole-5-sulfonamide
SMILESCc1nc(C)c(S(=O)(=O)N(Cc2cc(=O)[nH]c3c(F)c(F)ccc23)c2cccc(Cl)c2)s1
InChIInChI=1S/C21H16ClF2N3O3S2/c1-11-21(31-12(2)25-11)32(29,30)27(15-5-3-4-14(22)9-15)10-13-8-18(28)26-20-16(13)6-7-17(23)19(20)24/h3-9H,10H2,1-2H3,(H,26,28)
InChIKeyZMXJEDRWVQFCPH-UHFFFAOYSA-N
MW495.96 g/mol
LogP4.93
Rot. Bonds5

About N-(3-chlorophenyl)-N-[(7,8-difluoro-2-oxo-1H-quinolin-4-yl)methyl]-2,4-dimethyl-1,3-thiazole-5-sulfonamide

N-(3-chlorophenyl)-N-[(7,8-difluoro-2-oxo-1H-quinolin-4-yl)methyl]-2,4-dimethyl-1,3-thiazole-5-sulfonamide (PubChem CID 24782399) has the molecular formula C21H16ClF2N3O3S2 and a molecular weight of 495.96 g/mol. Its IUPAC name is N-(3-chlorophenyl)-N-[(7,8-difluoro-2-oxo-1H-quinolin-4-yl)methyl]-2,4-dimethyl-1,3-thiazole-5-sulfonamide.

Molecular Properties

Compound NameN-(3-chlorophenyl)-N-[(7,8-difluoro-2-oxo-1H-quinolin-4-yl)methyl]-2,4-dimethyl-1,3-thiazole-5-sulfonamide
PubChem CID24782399
Molecular FormulaC21H16ClF2N3O3S2
Molecular Weight495.96 g/mol
Exact Mass495.03
IUPAC NameN-(3-chlorophenyl)-N-[(7,8-difluoro-2-oxo-1H-quinolin-4-yl)methyl]-2,4-dimethyl-1,3-thiazole-5-sulfonamide
SMILESCc1nc(C)c(S(=O)(=O)N(Cc2cc(=O)[nH]c3c(F)c(F)ccc23)c2cccc(Cl)c2)s1
InChIInChI=1S/C21H16ClF2N3O3S2/c1-11-21(31-12(2)25-11)32(29,30)27(15-5-3-4-14(22)9-15)10-13-8-18(28)26-20-16(13)6-7-17(23)19(20)24/h3-9H,10H2,1-2H3,(H,26,28)
InChIKeyZMXJEDRWVQFCPH-UHFFFAOYSA-N
XLogP4.93
TPSA83.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.96
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-N-[(7,8-difluoro-2-oxo-1H-quinolin-4-yl)methyl]-2,4-dimethyl-1,3-thiazole-5-sulfonamide?
The IUPAC name of N-(3-chlorophenyl)-N-[(7,8-difluoro-2-oxo-1H-quinolin-4-yl)methyl]-2,4-dimethyl-1,3-thiazole-5-sulfonamide (CID 24782399) is N-(3-chlorophenyl)-N-[(7,8-difluoro-2-oxo-1H-quinolin-4-yl)methyl]-2,4-dimethyl-1,3-thiazole-5-sulfonamide.
What is the SMILES notation for N-(3-chlorophenyl)-N-[(7,8-difluoro-2-oxo-1H-quinolin-4-yl)methyl]-2,4-dimethyl-1,3-thiazole-5-sulfonamide?
The canonical SMILES for N-(3-chlorophenyl)-N-[(7,8-difluoro-2-oxo-1H-quinolin-4-yl)methyl]-2,4-dimethyl-1,3-thiazole-5-sulfonamide is Cc1nc(C)c(S(=O)(=O)N(Cc2cc(=O)[nH]c3c(F)c(F)ccc23)c2cccc(Cl)c2)s1.
What is the InChIKey of N-(3-chlorophenyl)-N-[(7,8-difluoro-2-oxo-1H-quinolin-4-yl)methyl]-2,4-dimethyl-1,3-thiazole-5-sulfonamide?
The InChIKey is ZMXJEDRWVQFCPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClF2N3O3S2/c1-11-21(31-12(2)25-11)32(29,30)27(15-5-3-4-14(22)9-15)10-13-8-18(28)26-20-16(13)6-7-17(23)19(20)24/h3-9H,10H2,1-2H3,(H,26,28).
What are the key properties of N-(3-chlorophenyl)-N-[(7,8-difluoro-2-oxo-1H-quinolin-4-yl)methyl]-2,4-dimethyl-1,3-thiazole-5-sulfonamide?
N-(3-chlorophenyl)-N-[(7,8-difluoro-2-oxo-1H-quinolin-4-yl)methyl]-2,4-dimethyl-1,3-thiazole-5-sulfonamide has a molecular weight of 495.96 g/mol, XLogP of 4.93, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)-N-[(7,8-difluoro-2-oxo-1H-quinolin-4-yl)methyl]-2,4-dimethyl-1,3-thiazole-5-sulfonamide is sourced from PubChem (CID 24782399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).