3-chloro-N-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]benzenesulfonamide

C23H24ClFN2O2S — CID 121332551

IUPAC3-chloro-N-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]benzenesulfonamide
SMILESC[C@@H](NS(=O)(=O)c1cccc(Cl)c1)C1CCC(c2ccnc3ccc(F)cc23)CC1
InChIInChI=1S/C23H24ClFN2O2S/c1-15(27-30(28,29)20-4-2-3-18(24)13-20)16-5-7-17(8-6-16)21-11-12-26-23-10-9-19(25)14-22(21)23/h2-4,9-17,27H,5-8H2,1H3/t15-,16?,17?/m1/s1
InChIKeyKRAJLGNVKIEQKY-KLAILNCOSA-N
MW446.98 g/mol
LogP5.67
Rot. Bonds5

About 3-chloro-N-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]benzenesulfonamide

3-chloro-N-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]benzenesulfonamide (PubChem CID 121332551) has the molecular formula C23H24ClFN2O2S and a molecular weight of 446.98 g/mol. Its IUPAC name is 3-chloro-N-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-N-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]benzenesulfonamide
PubChem CID121332551
Molecular FormulaC23H24ClFN2O2S
Molecular Weight446.98 g/mol
Exact Mass446.12
IUPAC Name3-chloro-N-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]benzenesulfonamide
SMILESC[C@@H](NS(=O)(=O)c1cccc(Cl)c1)C1CCC(c2ccnc3ccc(F)cc23)CC1
InChIInChI=1S/C23H24ClFN2O2S/c1-15(27-30(28,29)20-4-2-3-18(24)13-20)16-5-7-17(8-6-16)21-11-12-26-23-10-9-19(25)14-22(21)23/h2-4,9-17,27H,5-8H2,1H3/t15-,16?,17?/m1/s1
InChIKeyKRAJLGNVKIEQKY-KLAILNCOSA-N
XLogP5.67
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.98
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]benzenesulfonamide?
The IUPAC name of 3-chloro-N-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]benzenesulfonamide (CID 121332551) is 3-chloro-N-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]benzenesulfonamide.
What is the SMILES notation for 3-chloro-N-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]benzenesulfonamide?
The canonical SMILES for 3-chloro-N-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]benzenesulfonamide is C[C@@H](NS(=O)(=O)c1cccc(Cl)c1)C1CCC(c2ccnc3ccc(F)cc23)CC1.
What is the InChIKey of 3-chloro-N-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]benzenesulfonamide?
The InChIKey is KRAJLGNVKIEQKY-KLAILNCOSA-N. The full InChI is InChI=1S/C23H24ClFN2O2S/c1-15(27-30(28,29)20-4-2-3-18(24)13-20)16-5-7-17(8-6-16)21-11-12-26-23-10-9-19(25)14-22(21)23/h2-4,9-17,27H,5-8H2,1H3/t15-,16?,17?/m1/s1.
What are the key properties of 3-chloro-N-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]benzenesulfonamide?
3-chloro-N-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]benzenesulfonamide has a molecular weight of 446.98 g/mol, XLogP of 5.67, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]benzenesulfonamide is sourced from PubChem (CID 121332551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).