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

C16H20ClFN4O2S2 — CID 134477062

IUPAC4-[(4-aminocyclohexyl)methylamino]-5-chloro-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESNC1CCC(CNc2cc(F)c(S(=O)(=O)Nc3nccs3)cc2Cl)CC1
InChIInChI=1S/C16H20ClFN4O2S2/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/h5-8,10-11,21H,1-4,9,19H2,(H,20,22)
InChIKeyUDLDRWWTJMCAEM-UHFFFAOYSA-N
MW418.95 g/mol
LogP3.67
Rot. Bonds6

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

4-[(4-aminocyclohexyl)methylamino]-5-chloro-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide (PubChem CID 134477062) has the molecular formula C16H20ClFN4O2S2 and a molecular weight of 418.95 g/mol. Its IUPAC name is 4-[(4-aminocyclohexyl)methylamino]-5-chloro-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-[(4-aminocyclohexyl)methylamino]-5-chloro-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
PubChem CID134477062
Molecular FormulaC16H20ClFN4O2S2
Molecular Weight418.95 g/mol
Exact Mass418.07
IUPAC Name4-[(4-aminocyclohexyl)methylamino]-5-chloro-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESNC1CCC(CNc2cc(F)c(S(=O)(=O)Nc3nccs3)cc2Cl)CC1
InChIInChI=1S/C16H20ClFN4O2S2/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/h5-8,10-11,21H,1-4,9,19H2,(H,20,22)
InChIKeyUDLDRWWTJMCAEM-UHFFFAOYSA-N
XLogP3.67
TPSA97.11 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.95
LogP ≤ 53.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-aminocyclohexyl)methylamino]-5-chloro-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The IUPAC name of 4-[(4-aminocyclohexyl)methylamino]-5-chloro-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide (CID 134477062) is 4-[(4-aminocyclohexyl)methylamino]-5-chloro-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide.
What is the SMILES notation for 4-[(4-aminocyclohexyl)methylamino]-5-chloro-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The canonical SMILES for 4-[(4-aminocyclohexyl)methylamino]-5-chloro-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide is NC1CCC(CNc2cc(F)c(S(=O)(=O)Nc3nccs3)cc2Cl)CC1.
What is the InChIKey of 4-[(4-aminocyclohexyl)methylamino]-5-chloro-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The InChIKey is UDLDRWWTJMCAEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClFN4O2S2/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/h5-8,10-11,21H,1-4,9,19H2,(H,20,22).
What are the key properties of 4-[(4-aminocyclohexyl)methylamino]-5-chloro-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide?
4-[(4-aminocyclohexyl)methylamino]-5-chloro-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide has a molecular weight of 418.95 g/mol, XLogP of 3.67, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-aminocyclohexyl)methylamino]-5-chloro-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide is sourced from PubChem (CID 134477062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).