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

C24H26Cl4N2O2S — CID 11849556

IUPAC2,3,4-trichloro-N-[(1R,2R)-2-(1-naphthalen-1-ylethylamino)cyclohexyl]benzenesulfonamide;hydrochloride
SMILESCC(N[C@@H]1CCCC[C@H]1NS(=O)(=O)c1ccc(Cl)c(Cl)c1Cl)c1cccc2ccccc12.Cl
InChIInChI=1S/C24H25Cl3N2O2S.ClH/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;1H/t15?,20-,21-;/m1./s1
InChIKeyCEVOIXUZMWQFBG-HZJSZROSSA-N
MW548.36 g/mol
LogP7.16
Rot. Bonds6

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

2,3,4-trichloro-N-[(1R,2R)-2-(1-naphthalen-1-ylethylamino)cyclohexyl]benzenesulfonamide;hydrochloride (PubChem CID 11849556) has the molecular formula C24H26Cl4N2O2S and a molecular weight of 548.36 g/mol. Its IUPAC name is 2,3,4-trichloro-N-[(1R,2R)-2-(1-naphthalen-1-ylethylamino)cyclohexyl]benzenesulfonamide;hydrochloride.

Molecular Properties

Compound Name2,3,4-trichloro-N-[(1R,2R)-2-(1-naphthalen-1-ylethylamino)cyclohexyl]benzenesulfonamide;hydrochloride
PubChem CID11849556
Molecular FormulaC24H26Cl4N2O2S
Molecular Weight548.36 g/mol
Exact Mass546.05
IUPAC Name2,3,4-trichloro-N-[(1R,2R)-2-(1-naphthalen-1-ylethylamino)cyclohexyl]benzenesulfonamide;hydrochloride
SMILESCC(N[C@@H]1CCCC[C@H]1NS(=O)(=O)c1ccc(Cl)c(Cl)c1Cl)c1cccc2ccccc12.Cl
InChIInChI=1S/C24H25Cl3N2O2S.ClH/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;1H/t15?,20-,21-;/m1./s1
InChIKeyCEVOIXUZMWQFBG-HZJSZROSSA-N
XLogP7.16
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.36
LogP ≤ 57.16
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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Related Compounds

3,4-dichloro-N-[(1R,2R)-2-(1-naphthalen-1-ylethylamino)cyclohexyl]benzenesulfonamide;hydrochloride
CID 11849516
3-chloro-N-[(1R,2R)-2-(1-naphthalen-1-ylethylamino)cyclohexyl]benzenesulfonamide;hydrochloride
CID 11849520
3-chloro-N-[1-(1-naphthalen-1-ylethylamino)-3-phenylpropan-2-yl]benzenesulfonamide;hydrochloride
CID 45260466
2-chloro-N-[1-(1-naphthalen-1-ylethylamino)-3-phenylpropan-2-yl]benzenesulfonamide;hydrochloride
CID 45260483
4-chloro-N-[1-(1-naphthalen-1-ylethylamino)-3-phenylpropan-2-yl]benzenesulfonamide;hydrochloride
CID 45260512
4-chloro-N-[(1R,2R)-2-(1-naphthalen-1-ylethylamino)cyclohexyl]benzenesulfonamide;hydrochloride
CID 45265860
4-chloro-N-[1-(1-naphthalen-1-ylethylamino)-3-phenylpropan-2-yl]benzenesulfonamide
CID 44303312
3,4-dichloro-N-[(1R,2R)-2-(1-naphthalen-1-ylethylamino)cyclohexyl]benzenesulfonamide
CID 11849517
3-chloro-N-[(1R,2R)-2-(1-naphthalen-1-ylethylamino)cyclohexyl]benzenesulfonamide
CID 11849521
2,3,4-trichloro-N-[(1R,2R)-2-(1-naphthalen-1-ylethylamino)cyclohexyl]benzenesulfonamide
CID 11849557
3-chloro-N-[1-(1-naphthalen-1-ylethylamino)-3-phenylpropan-2-yl]benzenesulfonamide
CID 44303258
2-chloro-N-[1-(1-naphthalen-1-ylethylamino)-3-phenylpropan-2-yl]benzenesulfonamide
CID 44303343

Frequently Asked Questions

What is the IUPAC name of 2,3,4-trichloro-N-[(1R,2R)-2-(1-naphthalen-1-ylethylamino)cyclohexyl]benzenesulfonamide;hydrochloride?
The IUPAC name of 2,3,4-trichloro-N-[(1R,2R)-2-(1-naphthalen-1-ylethylamino)cyclohexyl]benzenesulfonamide;hydrochloride (CID 11849556) is 2,3,4-trichloro-N-[(1R,2R)-2-(1-naphthalen-1-ylethylamino)cyclohexyl]benzenesulfonamide;hydrochloride.
What is the SMILES notation for 2,3,4-trichloro-N-[(1R,2R)-2-(1-naphthalen-1-ylethylamino)cyclohexyl]benzenesulfonamide;hydrochloride?
The canonical SMILES for 2,3,4-trichloro-N-[(1R,2R)-2-(1-naphthalen-1-ylethylamino)cyclohexyl]benzenesulfonamide;hydrochloride is CC(N[C@@H]1CCCC[C@H]1NS(=O)(=O)c1ccc(Cl)c(Cl)c1Cl)c1cccc2ccccc12.Cl.
What is the InChIKey of 2,3,4-trichloro-N-[(1R,2R)-2-(1-naphthalen-1-ylethylamino)cyclohexyl]benzenesulfonamide;hydrochloride?
The InChIKey is CEVOIXUZMWQFBG-HZJSZROSSA-N. The full InChI is InChI=1S/C24H25Cl3N2O2S.ClH/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;1H/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;hydrochloride?
2,3,4-trichloro-N-[(1R,2R)-2-(1-naphthalen-1-ylethylamino)cyclohexyl]benzenesulfonamide;hydrochloride has a molecular weight of 548.36 g/mol, XLogP of 7.16, 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;hydrochloride is sourced from PubChem (CID 11849556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).