N-[5-[2-amino-2-(trifluoromethylsulfonyl)ethyl]-1,3-thiazol-2-yl]-3-chloro-2-methylbenzenesulfonamide

C13H13ClF3N3O4S3 — CID 90972048

IUPACN-[5-[2-amino-2-(trifluoromethylsulfonyl)ethyl]-1,3-thiazol-2-yl]-3-chloro-2-methylbenzenesulfonamide
SMILESCc1c(Cl)cccc1S(=O)(=O)Nc1ncc(CC(N)S(=O)(=O)C(F)(F)F)s1
InChIInChI=1S/C13H13ClF3N3O4S3/c1-7-9(14)3-2-4-10(7)27(23,24)20-12-19-6-8(25-12)5-11(18)26(21,22)13(15,16)17/h2-4,6,11H,5,18H2,1H3,(H,19,20)
InChIKeyNIGMYMNFSZVQBQ-UHFFFAOYSA-N
MW463.91 g/mol
LogP2.67
Rot. Bonds6

About N-[5-[2-amino-2-(trifluoromethylsulfonyl)ethyl]-1,3-thiazol-2-yl]-3-chloro-2-methylbenzenesulfonamide

N-[5-[2-amino-2-(trifluoromethylsulfonyl)ethyl]-1,3-thiazol-2-yl]-3-chloro-2-methylbenzenesulfonamide (PubChem CID 90972048) has the molecular formula C13H13ClF3N3O4S3 and a molecular weight of 463.91 g/mol. Its IUPAC name is N-[5-[2-amino-2-(trifluoromethylsulfonyl)ethyl]-1,3-thiazol-2-yl]-3-chloro-2-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[5-[2-amino-2-(trifluoromethylsulfonyl)ethyl]-1,3-thiazol-2-yl]-3-chloro-2-methylbenzenesulfonamide
PubChem CID90972048
Molecular FormulaC13H13ClF3N3O4S3
Molecular Weight463.91 g/mol
Exact Mass462.97
IUPAC NameN-[5-[2-amino-2-(trifluoromethylsulfonyl)ethyl]-1,3-thiazol-2-yl]-3-chloro-2-methylbenzenesulfonamide
SMILESCc1c(Cl)cccc1S(=O)(=O)Nc1ncc(CC(N)S(=O)(=O)C(F)(F)F)s1
InChIInChI=1S/C13H13ClF3N3O4S3/c1-7-9(14)3-2-4-10(7)27(23,24)20-12-19-6-8(25-12)5-11(18)26(21,22)13(15,16)17/h2-4,6,11H,5,18H2,1H3,(H,19,20)
InChIKeyNIGMYMNFSZVQBQ-UHFFFAOYSA-N
XLogP2.67
TPSA119.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.91
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-chloro-N-[5-[2-(2-fluoroethoxy)ethyl]-1,3-thiazol-2-yl]-2-methylbenzenesulfonamide
CID 10237339
3-chloro-2-methyl-N-[5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazol-2-yl]benzenesulfonamide
CID 10309921
3-chloro-2-methyl-N-[5-[2-(trifluoromethylsulfonylamino)ethyl]-1,3-thiazol-2-yl]benzenesulfonamide
CID 21980173
3-Chloro-2-methyl-n-[4-(2-{[(trifluoromethyl)sulfonyl]amino}ethyl)-1,3-thiazol-2-yl]benzenesulfonamide
CID 87545210
3-Chloro-2-methyl-n-[4-(2-{methyl[(trifluoromethyl)sulfonyl]amino}ethyl)-1,3-thiazol-2-yl]benzenesulfonamide
CID 87546419
5-chloro-2-fluoro-4-methyl-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 134459368
N-[(2-amino-1,3-thiazol-5-yl)-(2-chloro-4-fluorophenyl)methyl]propane-2-sulfinamide
CID 143412386
(4S)-4-(2-amino-1,3-thiazol-5-yl)-4-(2-chloro-4-fluorophenyl)-2-methylbutane-2-sulfinamide
CID 145728340
(4R)-4-(2-amino-1,3-thiazol-5-yl)-4-(2-chloro-4-fluorophenyl)-2-methylbutane-2-sulfinamide
CID 145728342
3-chloro-4-fluoro-N-(5-methyl-1,3-thiazol-2-yl)benzenesulfonamide
CID 23728050
N-(5-methyl-1,3-thiazol-2-yl)-2-(trifluoromethyl)benzenesulfonamide
CID 53515487
3-(aminomethyl)-5-chloro-2-fluoro-N-(5-methyl-1,3-thiazol-2-yl)benzenesulfonamide
CID 106061068

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-amino-2-(trifluoromethylsulfonyl)ethyl]-1,3-thiazol-2-yl]-3-chloro-2-methylbenzenesulfonamide?
The IUPAC name of N-[5-[2-amino-2-(trifluoromethylsulfonyl)ethyl]-1,3-thiazol-2-yl]-3-chloro-2-methylbenzenesulfonamide (CID 90972048) is N-[5-[2-amino-2-(trifluoromethylsulfonyl)ethyl]-1,3-thiazol-2-yl]-3-chloro-2-methylbenzenesulfonamide.
What is the SMILES notation for N-[5-[2-amino-2-(trifluoromethylsulfonyl)ethyl]-1,3-thiazol-2-yl]-3-chloro-2-methylbenzenesulfonamide?
The canonical SMILES for N-[5-[2-amino-2-(trifluoromethylsulfonyl)ethyl]-1,3-thiazol-2-yl]-3-chloro-2-methylbenzenesulfonamide is Cc1c(Cl)cccc1S(=O)(=O)Nc1ncc(CC(N)S(=O)(=O)C(F)(F)F)s1.
What is the InChIKey of N-[5-[2-amino-2-(trifluoromethylsulfonyl)ethyl]-1,3-thiazol-2-yl]-3-chloro-2-methylbenzenesulfonamide?
The InChIKey is NIGMYMNFSZVQBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClF3N3O4S3/c1-7-9(14)3-2-4-10(7)27(23,24)20-12-19-6-8(25-12)5-11(18)26(21,22)13(15,16)17/h2-4,6,11H,5,18H2,1H3,(H,19,20).
What are the key properties of N-[5-[2-amino-2-(trifluoromethylsulfonyl)ethyl]-1,3-thiazol-2-yl]-3-chloro-2-methylbenzenesulfonamide?
N-[5-[2-amino-2-(trifluoromethylsulfonyl)ethyl]-1,3-thiazol-2-yl]-3-chloro-2-methylbenzenesulfonamide has a molecular weight of 463.91 g/mol, XLogP of 2.67, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-amino-2-(trifluoromethylsulfonyl)ethyl]-1,3-thiazol-2-yl]-3-chloro-2-methylbenzenesulfonamide is sourced from PubChem (CID 90972048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).