4-chloro-3-fluoro-5-(methylaminomethyl)-N-(thian-3-yl)benzenesulfonamide

C13H18ClFN2O2S2 — CID 106081584

IUPAC4-chloro-3-fluoro-5-(methylaminomethyl)-N-(thian-3-yl)benzenesulfonamide
SMILESCNCc1cc(S(=O)(=O)NC2CCCSC2)cc(F)c1Cl
InChIInChI=1S/C13H18ClFN2O2S2/c1-16-7-9-5-11(6-12(15)13(9)14)21(18,19)17-10-3-2-4-20-8-10/h5-6,10,16-17H,2-4,7-8H2,1H3
InChIKeyHUOBJMAWZKVFEZ-UHFFFAOYSA-N
MW352.88 g/mol
LogP2.37
Rot. Bonds5

About 4-chloro-3-fluoro-5-(methylaminomethyl)-N-(thian-3-yl)benzenesulfonamide

4-chloro-3-fluoro-5-(methylaminomethyl)-N-(thian-3-yl)benzenesulfonamide (PubChem CID 106081584) has the molecular formula C13H18ClFN2O2S2 and a molecular weight of 352.88 g/mol. Its IUPAC name is 4-chloro-3-fluoro-5-(methylaminomethyl)-N-(thian-3-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-3-fluoro-5-(methylaminomethyl)-N-(thian-3-yl)benzenesulfonamide
PubChem CID106081584
Molecular FormulaC13H18ClFN2O2S2
Molecular Weight352.88 g/mol
Exact Mass352.05
IUPAC Name4-chloro-3-fluoro-5-(methylaminomethyl)-N-(thian-3-yl)benzenesulfonamide
SMILESCNCc1cc(S(=O)(=O)NC2CCCSC2)cc(F)c1Cl
InChIInChI=1S/C13H18ClFN2O2S2/c1-16-7-9-5-11(6-12(15)13(9)14)21(18,19)17-10-3-2-4-20-8-10/h5-6,10,16-17H,2-4,7-8H2,1H3
InChIKeyHUOBJMAWZKVFEZ-UHFFFAOYSA-N
XLogP2.37
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.88
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-chloro-N-cyclopropyl-3-[(cyclopropylamino)methyl]-5-fluorobenzenesulfonamide
CID 81457354
3-(aminomethyl)-4-chloro-N-cyclohexyl-5-fluorobenzenesulfonamide
CID 81456909
4-(methylaminomethyl)-N-(thian-3-yl)thiophene-2-sulfonamide
CID 106081596
4-ethoxy-3-(methylaminomethyl)-N-(thiolan-3-yl)benzenesulfonamide
CID 106086442
4-chloro-3-fluoro-5-(methylaminomethyl)-N-(oxolan-3-ylmethyl)benzenesulfonamide
CID 81450303
4-chloro-N-(2,2-difluoroethyl)-3-fluoro-5-(methylaminomethyl)benzenesulfonamide
CID 115409189
3-(aminomethyl)-5-chloro-2-fluoro-N-(thian-3-yl)benzenesulfonamide
CID 106081545
4-chloro-N-ethyl-3-fluoro-N-methyl-5-(methylaminomethyl)benzenesulfonamide
CID 81457684
N-(thian-3-yl)benzenesulfonamide
CID 115675274
3-(aminomethyl)-4-chloro-5-fluoro-N-(1-methylpiperidin-4-yl)benzenesulfonamide
CID 106025568
5-(ethylaminomethyl)-2-fluoro-N-(thian-3-yl)benzenesulfonamide
CID 106081559
4-chloro-3-[(cyclopropylamino)methyl]-5-fluoro-N-(2-methylpropyl)benzenesulfonamide
CID 81451983

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-fluoro-5-(methylaminomethyl)-N-(thian-3-yl)benzenesulfonamide?
The IUPAC name of 4-chloro-3-fluoro-5-(methylaminomethyl)-N-(thian-3-yl)benzenesulfonamide (CID 106081584) is 4-chloro-3-fluoro-5-(methylaminomethyl)-N-(thian-3-yl)benzenesulfonamide.
What is the SMILES notation for 4-chloro-3-fluoro-5-(methylaminomethyl)-N-(thian-3-yl)benzenesulfonamide?
The canonical SMILES for 4-chloro-3-fluoro-5-(methylaminomethyl)-N-(thian-3-yl)benzenesulfonamide is CNCc1cc(S(=O)(=O)NC2CCCSC2)cc(F)c1Cl.
What is the InChIKey of 4-chloro-3-fluoro-5-(methylaminomethyl)-N-(thian-3-yl)benzenesulfonamide?
The InChIKey is HUOBJMAWZKVFEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClFN2O2S2/c1-16-7-9-5-11(6-12(15)13(9)14)21(18,19)17-10-3-2-4-20-8-10/h5-6,10,16-17H,2-4,7-8H2,1H3.
What are the key properties of 4-chloro-3-fluoro-5-(methylaminomethyl)-N-(thian-3-yl)benzenesulfonamide?
4-chloro-3-fluoro-5-(methylaminomethyl)-N-(thian-3-yl)benzenesulfonamide has a molecular weight of 352.88 g/mol, XLogP of 2.37, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-fluoro-5-(methylaminomethyl)-N-(thian-3-yl)benzenesulfonamide is sourced from PubChem (CID 106081584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).