3-chloro-N-[(1R,2R)-2-(1-naphthalen-1-ylethylamino)cyclohexyl]benzenesulfonamide

C24H27ClN2O2S — CID 11849521

IUPAC3-chloro-N-[(1R,2R)-2-(1-naphthalen-1-ylethylamino)cyclohexyl]benzenesulfonamide
SMILESCC(N[C@@H]1CCCC[C@H]1NS(=O)(=O)c1cccc(Cl)c1)c1cccc2ccccc12
InChIInChI=1S/C24H27ClN2O2S/c1-17(21-13-6-9-18-8-2-3-12-22(18)21)26-23-14-4-5-15-24(23)27-30(28,29)20-11-7-10-19(25)16-20/h2-3,6-13,16-17,23-24,26-27H,4-5,14-15H2,1H3/t17?,23-,24-/m1/s1
InChIKeyZHUPEKHGIMUOGO-LQCDLOPMSA-N
MW443.01 g/mol
LogP5.43
Rot. Bonds6

About 3-chloro-N-[(1R,2R)-2-(1-naphthalen-1-ylethylamino)cyclohexyl]benzenesulfonamide

3-chloro-N-[(1R,2R)-2-(1-naphthalen-1-ylethylamino)cyclohexyl]benzenesulfonamide (PubChem CID 11849521) has the molecular formula C24H27ClN2O2S and a molecular weight of 443.01 g/mol. Its IUPAC name is 3-chloro-N-[(1R,2R)-2-(1-naphthalen-1-ylethylamino)cyclohexyl]benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-N-[(1R,2R)-2-(1-naphthalen-1-ylethylamino)cyclohexyl]benzenesulfonamide
PubChem CID11849521
Molecular FormulaC24H27ClN2O2S
Molecular Weight443.01 g/mol
Exact Mass442.15
IUPAC Name3-chloro-N-[(1R,2R)-2-(1-naphthalen-1-ylethylamino)cyclohexyl]benzenesulfonamide
SMILESCC(N[C@@H]1CCCC[C@H]1NS(=O)(=O)c1cccc(Cl)c1)c1cccc2ccccc12
InChIInChI=1S/C24H27ClN2O2S/c1-17(21-13-6-9-18-8-2-3-12-22(18)21)26-23-14-4-5-15-24(23)27-30(28,29)20-11-7-10-19(25)16-20/h2-3,6-13,16-17,23-24,26-27H,4-5,14-15H2,1H3/t17?,23-,24-/m1/s1
InChIKeyZHUPEKHGIMUOGO-LQCDLOPMSA-N
XLogP5.43
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.01
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(1R,2R)-2-(1-naphthalen-1-ylethylamino)cyclohexyl]benzenesulfonamide?
The IUPAC name of 3-chloro-N-[(1R,2R)-2-(1-naphthalen-1-ylethylamino)cyclohexyl]benzenesulfonamide (CID 11849521) is 3-chloro-N-[(1R,2R)-2-(1-naphthalen-1-ylethylamino)cyclohexyl]benzenesulfonamide.
What is the SMILES notation for 3-chloro-N-[(1R,2R)-2-(1-naphthalen-1-ylethylamino)cyclohexyl]benzenesulfonamide?
The canonical SMILES for 3-chloro-N-[(1R,2R)-2-(1-naphthalen-1-ylethylamino)cyclohexyl]benzenesulfonamide is CC(N[C@@H]1CCCC[C@H]1NS(=O)(=O)c1cccc(Cl)c1)c1cccc2ccccc12.
What is the InChIKey of 3-chloro-N-[(1R,2R)-2-(1-naphthalen-1-ylethylamino)cyclohexyl]benzenesulfonamide?
The InChIKey is ZHUPEKHGIMUOGO-LQCDLOPMSA-N. The full InChI is InChI=1S/C24H27ClN2O2S/c1-17(21-13-6-9-18-8-2-3-12-22(18)21)26-23-14-4-5-15-24(23)27-30(28,29)20-11-7-10-19(25)16-20/h2-3,6-13,16-17,23-24,26-27H,4-5,14-15H2,1H3/t17?,23-,24-/m1/s1.
What are the key properties of 3-chloro-N-[(1R,2R)-2-(1-naphthalen-1-ylethylamino)cyclohexyl]benzenesulfonamide?
3-chloro-N-[(1R,2R)-2-(1-naphthalen-1-ylethylamino)cyclohexyl]benzenesulfonamide has a molecular weight of 443.01 g/mol, XLogP of 5.43, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(1R,2R)-2-(1-naphthalen-1-ylethylamino)cyclohexyl]benzenesulfonamide is sourced from PubChem (CID 11849521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).