N-[(3-chloro-4-fluorophenyl)methyl]-5-(2-ethyl-1,3-thiazol-4-yl)-2-methylthiophene-3-sulfonamide

C17H16ClFN2O2S3 — CID 50844141

IUPACN-[(3-chloro-4-fluorophenyl)methyl]-5-(2-ethyl-1,3-thiazol-4-yl)-2-methylthiophene-3-sulfonamide
SMILESCCc1nc(-c2cc(S(=O)(=O)NCc3ccc(F)c(Cl)c3)c(C)s2)cs1
InChIInChI=1S/C17H16ClFN2O2S3/c1-3-17-21-14(9-24-17)15-7-16(10(2)25-15)26(22,23)20-8-11-4-5-13(19)12(18)6-11/h4-7,9,20H,3,8H2,1-2H3
InChIKeyFDKOGFFKCLUBPO-UHFFFAOYSA-N
MW430.98 g/mol
LogP5.01
Rot. Bonds6

About N-[(3-chloro-4-fluorophenyl)methyl]-5-(2-ethyl-1,3-thiazol-4-yl)-2-methylthiophene-3-sulfonamide

N-[(3-chloro-4-fluorophenyl)methyl]-5-(2-ethyl-1,3-thiazol-4-yl)-2-methylthiophene-3-sulfonamide (PubChem CID 50844141) has the molecular formula C17H16ClFN2O2S3 and a molecular weight of 430.98 g/mol. Its IUPAC name is N-[(3-chloro-4-fluorophenyl)methyl]-5-(2-ethyl-1,3-thiazol-4-yl)-2-methylthiophene-3-sulfonamide.

Molecular Properties

Compound NameN-[(3-chloro-4-fluorophenyl)methyl]-5-(2-ethyl-1,3-thiazol-4-yl)-2-methylthiophene-3-sulfonamide
PubChem CID50844141
Molecular FormulaC17H16ClFN2O2S3
Molecular Weight430.98 g/mol
Exact Mass430.00
IUPAC NameN-[(3-chloro-4-fluorophenyl)methyl]-5-(2-ethyl-1,3-thiazol-4-yl)-2-methylthiophene-3-sulfonamide
SMILESCCc1nc(-c2cc(S(=O)(=O)NCc3ccc(F)c(Cl)c3)c(C)s2)cs1
InChIInChI=1S/C17H16ClFN2O2S3/c1-3-17-21-14(9-24-17)15-7-16(10(2)25-15)26(22,23)20-8-11-4-5-13(19)12(18)6-11/h4-7,9,20H,3,8H2,1-2H3
InChIKeyFDKOGFFKCLUBPO-UHFFFAOYSA-N
XLogP5.01
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.98
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-methyl-N-{[2-(2-thienyl)-1,3-thiazol-4-yl]methyl}benzenesulfonamide
CID 2812981
2-[4-(4-Chlorophenylsulfonyl)-Phenyl}-thiazole-4-yl-methyl-sulfamide, 2b
CID 57340179
N-{[2-(2-thienyl)-1,3-thiazol-4-yl]methyl}-3-(trifluoromethyl)benzenesulfonamide
CID 2738761
4-chloro-N-{[2-(2-thienyl)-1,3-thiazol-4-yl]methyl}benzenesulfonamide
CID 2738778
5-ethyl-N-[2-(2-phenyl-4-thiazolyl)ethyl]-2-thiophenesulfonamide
CID 3239280
5-ethyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]thiophene-2-sulfonamide
CID 3243477
5-chloro-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]thiophene-2-sulfonamide
CID 5310037
2,5-difluoro-N-[2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]ethyl]benzenesulfonamide
CID 7518696
4-Fluoro-N-{2-[2-(3-fluorophenyl)-1,3-thiazol-4-YL]ethyl}-3-methylbenzene-1-sulfonamide
CID 7530810
4-[4-(4-Chloro-phenyl)-thiazol-2-yl]-5-methanesulfonyl-thiophene-2-carboxamidine
CID 18537035
4-[4-(4-Chloro-phenyl)-thiazol-2-yl]-5-methanesulfinyl-thiophene-2-carboxamidine
CID 18537281
N-{2-[2-(4-Chlorophenyl)-1,3-thiazol-4-YL]ethyl}-4-methylbenzene-1-sulfonamide
CID 7216709

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4-fluorophenyl)methyl]-5-(2-ethyl-1,3-thiazol-4-yl)-2-methylthiophene-3-sulfonamide?
The IUPAC name of N-[(3-chloro-4-fluorophenyl)methyl]-5-(2-ethyl-1,3-thiazol-4-yl)-2-methylthiophene-3-sulfonamide (CID 50844141) is N-[(3-chloro-4-fluorophenyl)methyl]-5-(2-ethyl-1,3-thiazol-4-yl)-2-methylthiophene-3-sulfonamide.
What is the SMILES notation for N-[(3-chloro-4-fluorophenyl)methyl]-5-(2-ethyl-1,3-thiazol-4-yl)-2-methylthiophene-3-sulfonamide?
The canonical SMILES for N-[(3-chloro-4-fluorophenyl)methyl]-5-(2-ethyl-1,3-thiazol-4-yl)-2-methylthiophene-3-sulfonamide is CCc1nc(-c2cc(S(=O)(=O)NCc3ccc(F)c(Cl)c3)c(C)s2)cs1.
What is the InChIKey of N-[(3-chloro-4-fluorophenyl)methyl]-5-(2-ethyl-1,3-thiazol-4-yl)-2-methylthiophene-3-sulfonamide?
The InChIKey is FDKOGFFKCLUBPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClFN2O2S3/c1-3-17-21-14(9-24-17)15-7-16(10(2)25-15)26(22,23)20-8-11-4-5-13(19)12(18)6-11/h4-7,9,20H,3,8H2,1-2H3.
What are the key properties of N-[(3-chloro-4-fluorophenyl)methyl]-5-(2-ethyl-1,3-thiazol-4-yl)-2-methylthiophene-3-sulfonamide?
N-[(3-chloro-4-fluorophenyl)methyl]-5-(2-ethyl-1,3-thiazol-4-yl)-2-methylthiophene-3-sulfonamide has a molecular weight of 430.98 g/mol, XLogP of 5.01, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-4-fluorophenyl)methyl]-5-(2-ethyl-1,3-thiazol-4-yl)-2-methylthiophene-3-sulfonamide is sourced from PubChem (CID 50844141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).