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

C16H18ClFN4O2S2 — CID 163678723

IUPAC5-chloro-2-fluoro-4-[(4-iminocyclohexyl)methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILES[H]N=C1CCC(CNc2cc(F)c(S(=O)(=O)Nc3nccs3)cc2Cl)CC1
InChIInChI=1S/C16H18ClFN4O2S2/c17-12-7-15(26(23,24)22-16-20-5-6-25-16)13(18)8-14(12)21-9-10-1-3-11(19)4-2-10/h5-8,10,19,21H,1-4,9H2,(H,20,22)/b19-11-
InChIKeyJIZNXYFQFVYKDZ-ODLFYWEKSA-N
MW416.93 g/mol
LogP4.36
Rot. Bonds6

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

5-chloro-2-fluoro-4-[(4-iminocyclohexyl)methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide (PubChem CID 163678723) has the molecular formula C16H18ClFN4O2S2 and a molecular weight of 416.93 g/mol. Its IUPAC name is 5-chloro-2-fluoro-4-[(4-iminocyclohexyl)methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name5-chloro-2-fluoro-4-[(4-iminocyclohexyl)methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
PubChem CID163678723
Molecular FormulaC16H18ClFN4O2S2
Molecular Weight416.93 g/mol
Exact Mass416.05
IUPAC Name5-chloro-2-fluoro-4-[(4-iminocyclohexyl)methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILES[H]N=C1CCC(CNc2cc(F)c(S(=O)(=O)Nc3nccs3)cc2Cl)CC1
InChIInChI=1S/C16H18ClFN4O2S2/c17-12-7-15(26(23,24)22-16-20-5-6-25-16)13(18)8-14(12)21-9-10-1-3-11(19)4-2-10/h5-8,10,19,21H,1-4,9H2,(H,20,22)/b19-11-
InChIKeyJIZNXYFQFVYKDZ-ODLFYWEKSA-N
XLogP4.36
TPSA94.94 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.93
LogP ≤ 54.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

5-chloro-2-fluoro-4-[[4-(methylamino)cyclohexyl]methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 134477150
5-chloro-2-fluoro-4-[[4-(4-methylpiperazin-1-yl)cyclohexyl]methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 134477066
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-(2-pyrrolidin-2-ylethylamino)-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 161424157
5-chloro-2-fluoro-4-[5-(piperidin-3-ylmethylamino)pentylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 134523080
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-[[(2S)-2-(methylamino)cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 134458839
5-chloro-2-fluoro-4-[[2-(4-fluorophenyl)cyclohex-2-en-1-yl]methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 145406397
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-[[(3S)-pyrrolidin-3-yl]amino]butylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 129251785
5-chloro-2-fluoro-4-[[(1S,2S)-2-pyrrolidin-1-ylcyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 134429547
5-chloro-2-fluoro-4-[[2-(4-fluorophenyl)cyclohex-2-en-1-yl]methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide;ethanamine
CID 145406396

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-fluoro-4-[(4-iminocyclohexyl)methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The IUPAC name of 5-chloro-2-fluoro-4-[(4-iminocyclohexyl)methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide (CID 163678723) is 5-chloro-2-fluoro-4-[(4-iminocyclohexyl)methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide.
What is the SMILES notation for 5-chloro-2-fluoro-4-[(4-iminocyclohexyl)methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The canonical SMILES for 5-chloro-2-fluoro-4-[(4-iminocyclohexyl)methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide is [H]N=C1CCC(CNc2cc(F)c(S(=O)(=O)Nc3nccs3)cc2Cl)CC1.
What is the InChIKey of 5-chloro-2-fluoro-4-[(4-iminocyclohexyl)methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The InChIKey is JIZNXYFQFVYKDZ-ODLFYWEKSA-N. The full InChI is InChI=1S/C16H18ClFN4O2S2/c17-12-7-15(26(23,24)22-16-20-5-6-25-16)13(18)8-14(12)21-9-10-1-3-11(19)4-2-10/h5-8,10,19,21H,1-4,9H2,(H,20,22)/b19-11-.
What are the key properties of 5-chloro-2-fluoro-4-[(4-iminocyclohexyl)methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
5-chloro-2-fluoro-4-[(4-iminocyclohexyl)methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide has a molecular weight of 416.93 g/mol, XLogP of 4.36, 6 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-[(4-iminocyclohexyl)methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide is sourced from PubChem (CID 163678723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).