4-[2-(4-aminocyclohexyl)ethylamino]-5-chloro-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide

C17H22ClFN4O2S2 — CID 134477214

IUPAC4-[2-(4-aminocyclohexyl)ethylamino]-5-chloro-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESNC1CCC(CCNc2cc(F)c(S(=O)(=O)Nc3nccs3)cc2Cl)CC1
InChIInChI=1S/C17H22ClFN4O2S2/c18-13-9-16(27(24,25)23-17-22-7-8-26-17)14(19)10-15(13)21-6-5-11-1-3-12(20)4-2-11/h7-12,21H,1-6,20H2,(H,22,23)
InChIKeyGPWHPAPWDUMHKB-UHFFFAOYSA-N
MW432.97 g/mol
LogP4.06
Rot. Bonds7

About 4-[2-(4-aminocyclohexyl)ethylamino]-5-chloro-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide

4-[2-(4-aminocyclohexyl)ethylamino]-5-chloro-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide (PubChem CID 134477214) has the molecular formula C17H22ClFN4O2S2 and a molecular weight of 432.97 g/mol. Its IUPAC name is 4-[2-(4-aminocyclohexyl)ethylamino]-5-chloro-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-[2-(4-aminocyclohexyl)ethylamino]-5-chloro-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
PubChem CID134477214
Molecular FormulaC17H22ClFN4O2S2
Molecular Weight432.97 g/mol
Exact Mass432.09
IUPAC Name4-[2-(4-aminocyclohexyl)ethylamino]-5-chloro-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESNC1CCC(CCNc2cc(F)c(S(=O)(=O)Nc3nccs3)cc2Cl)CC1
InChIInChI=1S/C17H22ClFN4O2S2/c18-13-9-16(27(24,25)23-17-22-7-8-26-17)14(19)10-15(13)21-6-5-11-1-3-12(20)4-2-11/h7-12,21H,1-6,20H2,(H,22,23)
InChIKeyGPWHPAPWDUMHKB-UHFFFAOYSA-N
XLogP4.06
TPSA97.11 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.97
LogP ≤ 54.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

4-[[(1~{S})-1-[2,5-bis(fluoranyl)phenyl]ethyl]amino]-5-chloranyl-2-fluoranyl-~{N}-(1,3-thiazol-4-yl)benzenesulfonamide
CID 134585452
5-chloro-4-[[(8R)-6,6-dimethyl-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methylamino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 91666645
Nav1.7-IN-3
CID 118112300
5-chloro-2-fluoro-4-[[(2S,8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 118109014
5-chloro-2-fluoro-4-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 118109161
5-chloro-4-[[(8S)-6,6-dimethyl-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methylamino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 118109201
5-chloro-4-[(6,6-difluoro-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl)methylamino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 118109302
5-chloro-2-fluoro-4-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethylamino)-N-(5-methyl-1,3-thiazol-2-yl)benzenesulfonamide
CID 118109319
5-chloro-2-fluoro-N-(5-fluoro-1,3-thiazol-2-yl)-4-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethylamino)benzenesulfonamide
CID 118109356
5-chloro-N-(5-chloro-1,3-thiazol-2-yl)-2-fluoro-4-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethylamino)benzenesulfonamide
CID 118109371
5-chloro-2-fluoro-4-(1,2,3,4,6,7,8,9-octahydroquinolizin-9a-ylmethylamino)-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 118112295
4-[[(2S)-3-(1-bicyclo[1.1.1]pentanyl)-2-(methylamino)propyl]amino]-5-chloro-2-fluoro-N-(5-fluoro-1,3-thiazol-2-yl)benzenesulfonamide
CID 130454767

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-aminocyclohexyl)ethylamino]-5-chloro-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The IUPAC name of 4-[2-(4-aminocyclohexyl)ethylamino]-5-chloro-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide (CID 134477214) is 4-[2-(4-aminocyclohexyl)ethylamino]-5-chloro-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide.
What is the SMILES notation for 4-[2-(4-aminocyclohexyl)ethylamino]-5-chloro-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The canonical SMILES for 4-[2-(4-aminocyclohexyl)ethylamino]-5-chloro-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide is NC1CCC(CCNc2cc(F)c(S(=O)(=O)Nc3nccs3)cc2Cl)CC1.
What is the InChIKey of 4-[2-(4-aminocyclohexyl)ethylamino]-5-chloro-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The InChIKey is GPWHPAPWDUMHKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClFN4O2S2/c18-13-9-16(27(24,25)23-17-22-7-8-26-17)14(19)10-15(13)21-6-5-11-1-3-12(20)4-2-11/h7-12,21H,1-6,20H2,(H,22,23).
What are the key properties of 4-[2-(4-aminocyclohexyl)ethylamino]-5-chloro-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide?
4-[2-(4-aminocyclohexyl)ethylamino]-5-chloro-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide has a molecular weight of 432.97 g/mol, XLogP of 4.06, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-aminocyclohexyl)ethylamino]-5-chloro-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide is sourced from PubChem (CID 134477214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).