5-chloro-2-fluoro-4-(2-pyrrolidin-2-ylethylamino)-N-(1,3-thiazol-2-yl)benzenesulfonamide

C15H18ClFN4O2S2 — CID 161424157

IUPAC5-chloro-2-fluoro-4-(2-pyrrolidin-2-ylethylamino)-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESO=S(=O)(Nc1nccs1)c1cc(Cl)c(NCCC2CCCN2)cc1F
InChIInChI=1S/C15H18ClFN4O2S2/c16-11-8-14(25(22,23)21-15-20-6-7-24-15)12(17)9-13(11)19-5-3-10-2-1-4-18-10/h6-10,18-19H,1-5H2,(H,20,21)
InChIKeyVXDCIIBJXHJPCT-UHFFFAOYSA-N
MW404.92 g/mol
LogP3.29
Rot. Bonds7

About 5-chloro-2-fluoro-4-(2-pyrrolidin-2-ylethylamino)-N-(1,3-thiazol-2-yl)benzenesulfonamide

5-chloro-2-fluoro-4-(2-pyrrolidin-2-ylethylamino)-N-(1,3-thiazol-2-yl)benzenesulfonamide (PubChem CID 161424157) has the molecular formula C15H18ClFN4O2S2 and a molecular weight of 404.92 g/mol. Its IUPAC name is 5-chloro-2-fluoro-4-(2-pyrrolidin-2-ylethylamino)-N-(1,3-thiazol-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name5-chloro-2-fluoro-4-(2-pyrrolidin-2-ylethylamino)-N-(1,3-thiazol-2-yl)benzenesulfonamide
PubChem CID161424157
Molecular FormulaC15H18ClFN4O2S2
Molecular Weight404.92 g/mol
Exact Mass404.05
IUPAC Name5-chloro-2-fluoro-4-(2-pyrrolidin-2-ylethylamino)-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESO=S(=O)(Nc1nccs1)c1cc(Cl)c(NCCC2CCCN2)cc1F
InChIInChI=1S/C15H18ClFN4O2S2/c16-11-8-14(25(22,23)21-15-20-6-7-24-15)12(17)9-13(11)19-5-3-10-2-1-4-18-10/h6-10,18-19H,1-5H2,(H,20,21)
InChIKeyVXDCIIBJXHJPCT-UHFFFAOYSA-N
XLogP3.29
TPSA83.12 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.92
LogP ≤ 53.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

4-[[(3aR,6aS)-2-[[(2S)-pyrrolidin-2-yl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]methylamino]-5-chloro-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 134522463
5-chloro-2-fluoro-4-(2-piperidin-2-ylethylamino)-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 134477090
5-chloro-2-fluoro-4-[5-(piperidin-3-ylmethylamino)pentylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 134523080
5-chloro-2-fluoro-4-[(4-iminocyclohexyl)methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 163678723
5-chloro-2-fluoro-4-[4-[[(3S)-pyrrolidin-3-yl]amino]butylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 129251785
5-chloro-4-[4-(1,4-diazepan-1-yl)butylamino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 134523234
4-[4-[(3R)-3-aminopiperidin-1-yl]butylamino]-5-chloro-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 134523842
5-chloro-2-fluoro-4-[[4-(methylamino)cyclohexyl]methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 134477150
4-[[(8S)-1,2,3,5,6,7,8,8a-octahydroindolizin-8-yl]methylamino]-5-chloro-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 118109061
5-chloro-2-fluoro-4-[[(2S)-2-(methylamino)cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 134458839
5-chloro-2-fluoro-4-[4-[[(1R,4R,5R,7S)-5-methyl-2-azabicyclo[2.2.1]heptan-7-yl]amino]butylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 146572464
5-chloro-2-fluoro-4-[[4-(4-methylpiperazin-1-yl)cyclohexyl]methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 134477066

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-fluoro-4-(2-pyrrolidin-2-ylethylamino)-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The IUPAC name of 5-chloro-2-fluoro-4-(2-pyrrolidin-2-ylethylamino)-N-(1,3-thiazol-2-yl)benzenesulfonamide (CID 161424157) is 5-chloro-2-fluoro-4-(2-pyrrolidin-2-ylethylamino)-N-(1,3-thiazol-2-yl)benzenesulfonamide.
What is the SMILES notation for 5-chloro-2-fluoro-4-(2-pyrrolidin-2-ylethylamino)-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The canonical SMILES for 5-chloro-2-fluoro-4-(2-pyrrolidin-2-ylethylamino)-N-(1,3-thiazol-2-yl)benzenesulfonamide is O=S(=O)(Nc1nccs1)c1cc(Cl)c(NCCC2CCCN2)cc1F.
What is the InChIKey of 5-chloro-2-fluoro-4-(2-pyrrolidin-2-ylethylamino)-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The InChIKey is VXDCIIBJXHJPCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClFN4O2S2/c16-11-8-14(25(22,23)21-15-20-6-7-24-15)12(17)9-13(11)19-5-3-10-2-1-4-18-10/h6-10,18-19H,1-5H2,(H,20,21).
What are the key properties of 5-chloro-2-fluoro-4-(2-pyrrolidin-2-ylethylamino)-N-(1,3-thiazol-2-yl)benzenesulfonamide?
5-chloro-2-fluoro-4-(2-pyrrolidin-2-ylethylamino)-N-(1,3-thiazol-2-yl)benzenesulfonamide has a molecular weight of 404.92 g/mol, XLogP of 3.29, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-fluoro-4-(2-pyrrolidin-2-ylethylamino)-N-(1,3-thiazol-2-yl)benzenesulfonamide is sourced from PubChem (CID 161424157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).