2,3,4-trichloro-N-[(1R,2R)-2-(1-naphthalen-1-ylethylamino)cyclohexyl]benzenesulfonamide

C24H25Cl3N2O2S — CID 11849557

IUPAC2,3,4-trichloro-N-[(1R,2R)-2-(1-naphthalen-1-ylethylamino)cyclohexyl]benzenesulfonamide
SMILESCC(N[C@@H]1CCCC[C@H]1NS(=O)(=O)c1ccc(Cl)c(Cl)c1Cl)c1cccc2ccccc12
InChIInChI=1S/C24H25Cl3N2O2S/c1-15(17-10-6-8-16-7-2-3-9-18(16)17)28-20-11-4-5-12-21(20)29-32(30,31)22-14-13-19(25)23(26)24(22)27/h2-3,6-10,13-15,20-21,28-29H,4-5,11-12H2,1H3/t15?,20-,21-/m1/s1
InChIKeyASMDMTBAOYMOCC-UVDRSEBZSA-N
MW511.90 g/mol
LogP6.74
Rot. Bonds6

About 2,3,4-trichloro-N-[(1R,2R)-2-(1-naphthalen-1-ylethylamino)cyclohexyl]benzenesulfonamide

2,3,4-trichloro-N-[(1R,2R)-2-(1-naphthalen-1-ylethylamino)cyclohexyl]benzenesulfonamide (PubChem CID 11849557) has the molecular formula C24H25Cl3N2O2S and a molecular weight of 511.90 g/mol. Its IUPAC name is 2,3,4-trichloro-N-[(1R,2R)-2-(1-naphthalen-1-ylethylamino)cyclohexyl]benzenesulfonamide.

Molecular Properties

Compound Name2,3,4-trichloro-N-[(1R,2R)-2-(1-naphthalen-1-ylethylamino)cyclohexyl]benzenesulfonamide
PubChem CID11849557
Molecular FormulaC24H25Cl3N2O2S
Molecular Weight511.90 g/mol
Exact Mass510.07
IUPAC Name2,3,4-trichloro-N-[(1R,2R)-2-(1-naphthalen-1-ylethylamino)cyclohexyl]benzenesulfonamide
SMILESCC(N[C@@H]1CCCC[C@H]1NS(=O)(=O)c1ccc(Cl)c(Cl)c1Cl)c1cccc2ccccc12
InChIInChI=1S/C24H25Cl3N2O2S/c1-15(17-10-6-8-16-7-2-3-9-18(16)17)28-20-11-4-5-12-21(20)29-32(30,31)22-14-13-19(25)23(26)24(22)27/h2-3,6-10,13-15,20-21,28-29H,4-5,11-12H2,1H3/t15?,20-,21-/m1/s1
InChIKeyASMDMTBAOYMOCC-UVDRSEBZSA-N
XLogP6.74
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.90
LogP ≤ 56.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3,4-trichloro-N-[(1R,2R)-2-(1-naphthalen-1-ylethylamino)cyclohexyl]benzenesulfonamide?
The IUPAC name of 2,3,4-trichloro-N-[(1R,2R)-2-(1-naphthalen-1-ylethylamino)cyclohexyl]benzenesulfonamide (CID 11849557) is 2,3,4-trichloro-N-[(1R,2R)-2-(1-naphthalen-1-ylethylamino)cyclohexyl]benzenesulfonamide.
What is the SMILES notation for 2,3,4-trichloro-N-[(1R,2R)-2-(1-naphthalen-1-ylethylamino)cyclohexyl]benzenesulfonamide?
The canonical SMILES for 2,3,4-trichloro-N-[(1R,2R)-2-(1-naphthalen-1-ylethylamino)cyclohexyl]benzenesulfonamide is CC(N[C@@H]1CCCC[C@H]1NS(=O)(=O)c1ccc(Cl)c(Cl)c1Cl)c1cccc2ccccc12.
What is the InChIKey of 2,3,4-trichloro-N-[(1R,2R)-2-(1-naphthalen-1-ylethylamino)cyclohexyl]benzenesulfonamide?
The InChIKey is ASMDMTBAOYMOCC-UVDRSEBZSA-N. The full InChI is InChI=1S/C24H25Cl3N2O2S/c1-15(17-10-6-8-16-7-2-3-9-18(16)17)28-20-11-4-5-12-21(20)29-32(30,31)22-14-13-19(25)23(26)24(22)27/h2-3,6-10,13-15,20-21,28-29H,4-5,11-12H2,1H3/t15?,20-,21-/m1/s1.
What are the key properties of 2,3,4-trichloro-N-[(1R,2R)-2-(1-naphthalen-1-ylethylamino)cyclohexyl]benzenesulfonamide?
2,3,4-trichloro-N-[(1R,2R)-2-(1-naphthalen-1-ylethylamino)cyclohexyl]benzenesulfonamide has a molecular weight of 511.90 g/mol, XLogP of 6.74, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4-trichloro-N-[(1R,2R)-2-(1-naphthalen-1-ylethylamino)cyclohexyl]benzenesulfonamide is sourced from PubChem (CID 11849557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).