3-chloro-2-methyl-N-[3-[2-[methyl(trifluoromethylsulfonyl)amino]ethyl]-1,2,4-thiadiazol-5-yl]benzenesulfonamide

C13H14ClF3N4O4S3 — CID 22027915

IUPAC3-chloro-2-methyl-N-[3-[2-[methyl(trifluoromethylsulfonyl)amino]ethyl]-1,2,4-thiadiazol-5-yl]benzenesulfonamide
SMILESCc1c(Cl)cccc1S(=O)(=O)Nc1nc(CCN(C)S(=O)(=O)C(F)(F)F)ns1
InChIInChI=1S/C13H14ClF3N4O4S3/c1-8-9(14)4-3-5-10(8)27(22,23)20-12-18-11(19-26-12)6-7-21(2)28(24,25)13(15,16)17/h3-5H,6-7H2,1-2H3,(H,18,19,20)
InChIKeyMIIKDHLSMDYSEA-UHFFFAOYSA-N
MW478.93 g/mol
LogP2.62
Rot. Bonds7

About 3-chloro-2-methyl-N-[3-[2-[methyl(trifluoromethylsulfonyl)amino]ethyl]-1,2,4-thiadiazol-5-yl]benzenesulfonamide

3-chloro-2-methyl-N-[3-[2-[methyl(trifluoromethylsulfonyl)amino]ethyl]-1,2,4-thiadiazol-5-yl]benzenesulfonamide (PubChem CID 22027915) has the molecular formula C13H14ClF3N4O4S3 and a molecular weight of 478.93 g/mol. Its IUPAC name is 3-chloro-2-methyl-N-[3-[2-[methyl(trifluoromethylsulfonyl)amino]ethyl]-1,2,4-thiadiazol-5-yl]benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-2-methyl-N-[3-[2-[methyl(trifluoromethylsulfonyl)amino]ethyl]-1,2,4-thiadiazol-5-yl]benzenesulfonamide
PubChem CID22027915
Molecular FormulaC13H14ClF3N4O4S3
Molecular Weight478.93 g/mol
Exact Mass477.98
IUPAC Name3-chloro-2-methyl-N-[3-[2-[methyl(trifluoromethylsulfonyl)amino]ethyl]-1,2,4-thiadiazol-5-yl]benzenesulfonamide
SMILESCc1c(Cl)cccc1S(=O)(=O)Nc1nc(CCN(C)S(=O)(=O)C(F)(F)F)ns1
InChIInChI=1S/C13H14ClF3N4O4S3/c1-8-9(14)4-3-5-10(8)27(22,23)20-12-18-11(19-26-12)6-7-21(2)28(24,25)13(15,16)17/h3-5H,6-7H2,1-2H3,(H,18,19,20)
InChIKeyMIIKDHLSMDYSEA-UHFFFAOYSA-N
XLogP2.62
TPSA109.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.93
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(R)-3-chloro-N-(3-{2-[(3-fluorophenyl)thio]propyl}-1,2,4-thiadiazol-5-yl)-2-methylbenzenesulfonamide
CID 16119014
3-chloro-N-[3-[(2,4-difluorophenyl)sulfanylmethyl]-1,2,4-thiadiazol-5-yl]-2-methylbenzenesulfonamide
CID 16119019
3-chloro-N-[3-[(1R)-1-(3-fluorophenyl)sulfanylethyl]-1,2,4-thiadiazol-5-yl]-2-methylbenzenesulfonamide
CID 16119020
3-chloro-N-[3-[(3,4-difluorophenyl)sulfanylmethyl]-1,2,4-thiadiazol-5-yl]-2-methylbenzenesulfonamide
CID 16119061
3-chloro-5-fluoro-2-methyl-N-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 16119611
3-chloro-4-fluoro-N-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 21081326
3-chloro-N-[3-[(3-fluorophenyl)sulfanylmethyl]-1,2,4-thiadiazol-5-yl]-2-methylbenzenesulfonamide
CID 21081328
N-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)-2-(trifluoromethyl)benzenesulfonamide
CID 21081382
3-chloro-2-methyl-N-[3-[1-[3-(trifluoromethyl)phenyl]sulfanylethyl]-1,2,4-thiadiazol-5-yl]benzenesulfonamide
CID 21081414
3-chloro-N-[3-[1-(3-fluorophenyl)sulfanylethyl]-1,2,4-thiadiazol-5-yl]-2-methylbenzenesulfonamide
CID 21081429
3-chloro-N-[3-[2-(3-fluorophenyl)sulfanylpropyl]-1,2,4-thiadiazol-5-yl]-2-methylbenzenesulfonamide
CID 21081431
3-chloro-N-[3-(diethylaminomethyl)-1,2,4-thiadiazol-5-yl]-2-methylbenzenesulfonamide;2,2,2-trifluoroacetic acid
CID 21081438

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-methyl-N-[3-[2-[methyl(trifluoromethylsulfonyl)amino]ethyl]-1,2,4-thiadiazol-5-yl]benzenesulfonamide?
The IUPAC name of 3-chloro-2-methyl-N-[3-[2-[methyl(trifluoromethylsulfonyl)amino]ethyl]-1,2,4-thiadiazol-5-yl]benzenesulfonamide (CID 22027915) is 3-chloro-2-methyl-N-[3-[2-[methyl(trifluoromethylsulfonyl)amino]ethyl]-1,2,4-thiadiazol-5-yl]benzenesulfonamide.
What is the SMILES notation for 3-chloro-2-methyl-N-[3-[2-[methyl(trifluoromethylsulfonyl)amino]ethyl]-1,2,4-thiadiazol-5-yl]benzenesulfonamide?
The canonical SMILES for 3-chloro-2-methyl-N-[3-[2-[methyl(trifluoromethylsulfonyl)amino]ethyl]-1,2,4-thiadiazol-5-yl]benzenesulfonamide is Cc1c(Cl)cccc1S(=O)(=O)Nc1nc(CCN(C)S(=O)(=O)C(F)(F)F)ns1.
What is the InChIKey of 3-chloro-2-methyl-N-[3-[2-[methyl(trifluoromethylsulfonyl)amino]ethyl]-1,2,4-thiadiazol-5-yl]benzenesulfonamide?
The InChIKey is MIIKDHLSMDYSEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClF3N4O4S3/c1-8-9(14)4-3-5-10(8)27(22,23)20-12-18-11(19-26-12)6-7-21(2)28(24,25)13(15,16)17/h3-5H,6-7H2,1-2H3,(H,18,19,20).
What are the key properties of 3-chloro-2-methyl-N-[3-[2-[methyl(trifluoromethylsulfonyl)amino]ethyl]-1,2,4-thiadiazol-5-yl]benzenesulfonamide?
3-chloro-2-methyl-N-[3-[2-[methyl(trifluoromethylsulfonyl)amino]ethyl]-1,2,4-thiadiazol-5-yl]benzenesulfonamide has a molecular weight of 478.93 g/mol, XLogP of 2.62, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-methyl-N-[3-[2-[methyl(trifluoromethylsulfonyl)amino]ethyl]-1,2,4-thiadiazol-5-yl]benzenesulfonamide is sourced from PubChem (CID 22027915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).