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

C23H26ClFN4O2S2 — CID 134477260

IUPAC4-[2-(4-amino-1-phenylcyclohexyl)ethylamino]-5-chloro-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESNC1CCC(CCNc2cc(F)c(S(=O)(=O)Nc3nccs3)cc2Cl)(c2ccccc2)CC1
InChIInChI=1S/C23H26ClFN4O2S2/c24-18-14-21(33(30,31)29-22-28-12-13-32-22)19(25)15-20(18)27-11-10-23(8-6-17(26)7-9-23)16-4-2-1-3-5-16/h1-5,12-15,17,27H,6-11,26H2,(H,28,29)
InChIKeyANLVMSBBWJNZSY-UHFFFAOYSA-N
MW509.07 g/mol
LogP5.38
Rot. Bonds8

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

4-[2-(4-amino-1-phenylcyclohexyl)ethylamino]-5-chloro-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide (PubChem CID 134477260) has the molecular formula C23H26ClFN4O2S2 and a molecular weight of 509.07 g/mol. Its IUPAC name is 4-[2-(4-amino-1-phenylcyclohexyl)ethylamino]-5-chloro-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-[2-(4-amino-1-phenylcyclohexyl)ethylamino]-5-chloro-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
PubChem CID134477260
Molecular FormulaC23H26ClFN4O2S2
Molecular Weight509.07 g/mol
Exact Mass508.12
IUPAC Name4-[2-(4-amino-1-phenylcyclohexyl)ethylamino]-5-chloro-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESNC1CCC(CCNc2cc(F)c(S(=O)(=O)Nc3nccs3)cc2Cl)(c2ccccc2)CC1
InChIInChI=1S/C23H26ClFN4O2S2/c24-18-14-21(33(30,31)29-22-28-12-13-32-22)19(25)15-20(18)27-11-10-23(8-6-17(26)7-9-23)16-4-2-1-3-5-16/h1-5,12-15,17,27H,6-11,26H2,(H,28,29)
InChIKeyANLVMSBBWJNZSY-UHFFFAOYSA-N
XLogP5.38
TPSA97.11 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.07
LogP ≤ 55.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-amino-1-phenylcyclohexyl)ethylamino]-5-chloro-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The IUPAC name of 4-[2-(4-amino-1-phenylcyclohexyl)ethylamino]-5-chloro-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide (CID 134477260) is 4-[2-(4-amino-1-phenylcyclohexyl)ethylamino]-5-chloro-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide.
What is the SMILES notation for 4-[2-(4-amino-1-phenylcyclohexyl)ethylamino]-5-chloro-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The canonical SMILES for 4-[2-(4-amino-1-phenylcyclohexyl)ethylamino]-5-chloro-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide is NC1CCC(CCNc2cc(F)c(S(=O)(=O)Nc3nccs3)cc2Cl)(c2ccccc2)CC1.
What is the InChIKey of 4-[2-(4-amino-1-phenylcyclohexyl)ethylamino]-5-chloro-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The InChIKey is ANLVMSBBWJNZSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClFN4O2S2/c24-18-14-21(33(30,31)29-22-28-12-13-32-22)19(25)15-20(18)27-11-10-23(8-6-17(26)7-9-23)16-4-2-1-3-5-16/h1-5,12-15,17,27H,6-11,26H2,(H,28,29).
What are the key properties of 4-[2-(4-amino-1-phenylcyclohexyl)ethylamino]-5-chloro-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide?
4-[2-(4-amino-1-phenylcyclohexyl)ethylamino]-5-chloro-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide has a molecular weight of 509.07 g/mol, XLogP of 5.38, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-amino-1-phenylcyclohexyl)ethylamino]-5-chloro-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide is sourced from PubChem (CID 134477260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).