3-chloro-2-methyl-N-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)benzenesulfonamide

C12H14ClN3O2S2 — CID 21081333

IUPAC3-chloro-2-methyl-N-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)benzenesulfonamide
SMILESCc1c(Cl)cccc1S(=O)(=O)Nc1nc(C(C)C)ns1
InChIInChI=1S/C12H14ClN3O2S2/c1-7(2)11-14-12(19-15-11)16-20(17,18)10-6-4-5-9(13)8(10)3/h4-7H,1-3H3,(H,14,15,16)
InChIKeyBGCYKNCBWYPDOE-UHFFFAOYSA-N
MW331.85 g/mol
LogP3.42
Rot. Bonds4

About 3-chloro-2-methyl-N-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)benzenesulfonamide

3-chloro-2-methyl-N-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)benzenesulfonamide (PubChem CID 21081333) has the molecular formula C12H14ClN3O2S2 and a molecular weight of 331.85 g/mol. Its IUPAC name is 3-chloro-2-methyl-N-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-2-methyl-N-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)benzenesulfonamide
PubChem CID21081333
Molecular FormulaC12H14ClN3O2S2
Molecular Weight331.85 g/mol
Exact Mass331.02
IUPAC Name3-chloro-2-methyl-N-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)benzenesulfonamide
SMILESCc1c(Cl)cccc1S(=O)(=O)Nc1nc(C(C)C)ns1
InChIInChI=1S/C12H14ClN3O2S2/c1-7(2)11-14-12(19-15-11)16-20(17,18)10-6-4-5-9(13)8(10)3/h4-7H,1-3H3,(H,14,15,16)
InChIKeyBGCYKNCBWYPDOE-UHFFFAOYSA-N
XLogP3.42
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.85
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-[5-[(3-chloro-2-methylphenyl)sulfonylamino]-1,2,4-thiadiazol-3-yl]propyl]butanamide
CID 21081432
(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
N-(3-ethyl-1,2,4-thiadiazol-5-yl)-5-fluoro-2-methylbenzenesulfonamide
CID 16119468
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
5-fluoro-2-methyl-N-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 21081365
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

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-methyl-N-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)benzenesulfonamide?
The IUPAC name of 3-chloro-2-methyl-N-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)benzenesulfonamide (CID 21081333) is 3-chloro-2-methyl-N-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)benzenesulfonamide.
What is the SMILES notation for 3-chloro-2-methyl-N-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)benzenesulfonamide?
The canonical SMILES for 3-chloro-2-methyl-N-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)benzenesulfonamide is Cc1c(Cl)cccc1S(=O)(=O)Nc1nc(C(C)C)ns1.
What is the InChIKey of 3-chloro-2-methyl-N-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)benzenesulfonamide?
The InChIKey is BGCYKNCBWYPDOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3O2S2/c1-7(2)11-14-12(19-15-11)16-20(17,18)10-6-4-5-9(13)8(10)3/h4-7H,1-3H3,(H,14,15,16).
What are the key properties of 3-chloro-2-methyl-N-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)benzenesulfonamide?
3-chloro-2-methyl-N-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)benzenesulfonamide has a molecular weight of 331.85 g/mol, XLogP of 3.42, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-methyl-N-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)benzenesulfonamide is sourced from PubChem (CID 21081333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).