(1-aminocyclohexyl)-(3,5-dichlorophenyl)methanol;dichloromethane;N-[1-[(3,5-dichlorophenyl)-hydroxymethyl]cyclohexyl]-4-methylbenzenesulfonamide;methane;4-methylbenzenesulfonyl chloride

C42H53Cl7N2O6S2 — CID 161281904

IUPAC(1-aminocyclohexyl)-(3,5-dichlorophenyl)methanol;dichloromethane;N-[1-[(3,5-dichlorophenyl)-hydroxymethyl]cyclohexyl]-4-methylbenzenesulfonamide;methane;4-methylbenzenesulfonyl chloride
SMILESC.Cc1ccc(S(=O)(=O)Cl)cc1.Cc1ccc(S(=O)(=O)NC2(C(O)c3cc(Cl)cc(Cl)c3)CCCCC2)cc1.ClCCl.NC1(C(O)c2cc(Cl)cc(Cl)c2)CCCCC1
InChIInChI=1S/C20H23Cl2NO3S.C13H17Cl2NO.C7H7ClO2S.CH2Cl2.CH4/c1-14-5-7-18(8-6-14)27(25,26)23-20(9-3-2-4-10-20)19(24)15-11-16(21)13-17(22)12-15;14-10-6-9(7-11(15)8-10)12(17)13(16)4-2-1-3-5-13;1-6-2-4-7(5-3-6)11(8,9)10;2-1-3;/h5-8,11-13,19,23-24H,2-4,9-10H2,1H3;6-8,12,17H,1-5,16H2;2-5H,1H3;1H2;1H4
InChIKeyVFEXVWRRBROKPG-UHFFFAOYSA-N
MW994.20 g/mol
LogP12.69
Rot. Bonds8

About (1-aminocyclohexyl)-(3,5-dichlorophenyl)methanol;dichloromethane;N-[1-[(3,5-dichlorophenyl)-hydroxymethyl]cyclohexyl]-4-methylbenzenesulfonamide;methane;4-methylbenzenesulfonyl chloride

(1-aminocyclohexyl)-(3,5-dichlorophenyl)methanol;dichloromethane;N-[1-[(3,5-dichlorophenyl)-hydroxymethyl]cyclohexyl]-4-methylbenzenesulfonamide;methane;4-methylbenzenesulfonyl chloride (PubChem CID 161281904) has the molecular formula C42H53Cl7N2O6S2 and a molecular weight of 994.20 g/mol. Its IUPAC name is (1-aminocyclohexyl)-(3,5-dichlorophenyl)methanol;dichloromethane;N-[1-[(3,5-dichlorophenyl)-hydroxymethyl]cyclohexyl]-4-methylbenzenesulfonamide;methane;4-methylbenzenesulfonyl chloride.

Molecular Properties

Compound Name(1-aminocyclohexyl)-(3,5-dichlorophenyl)methanol;dichloromethane;N-[1-[(3,5-dichlorophenyl)-hydroxymethyl]cyclohexyl]-4-methylbenzenesulfonamide;methane;4-methylbenzenesulfonyl chloride
PubChem CID161281904
Molecular FormulaC42H53Cl7N2O6S2
Molecular Weight994.20 g/mol
Exact Mass990.12
IUPAC Name(1-aminocyclohexyl)-(3,5-dichlorophenyl)methanol;dichloromethane;N-[1-[(3,5-dichlorophenyl)-hydroxymethyl]cyclohexyl]-4-methylbenzenesulfonamide;methane;4-methylbenzenesulfonyl chloride
SMILESC.Cc1ccc(S(=O)(=O)Cl)cc1.Cc1ccc(S(=O)(=O)NC2(C(O)c3cc(Cl)cc(Cl)c3)CCCCC2)cc1.ClCCl.NC1(C(O)c2cc(Cl)cc(Cl)c2)CCCCC1
InChIInChI=1S/C20H23Cl2NO3S.C13H17Cl2NO.C7H7ClO2S.CH2Cl2.CH4/c1-14-5-7-18(8-6-14)27(25,26)23-20(9-3-2-4-10-20)19(24)15-11-16(21)13-17(22)12-15;14-10-6-9(7-11(15)8-10)12(17)13(16)4-2-1-3-5-13;1-6-2-4-7(5-3-6)11(8,9)10;2-1-3;/h5-8,11-13,19,23-24H,2-4,9-10H2,1H3;6-8,12,17H,1-5,16H2;2-5H,1H3;1H2;1H4
InChIKeyVFEXVWRRBROKPG-UHFFFAOYSA-N
XLogP12.69
TPSA146.79 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500994.20
LogP ≤ 512.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (1-aminocyclohexyl)-(3,5-dichlorophenyl)methanol;dichloromethane;N-[1-[(3,5-dichlorophenyl)-hydroxymethyl]cyclohexyl]-4-methylbenzenesulfonamide;methane;4-methylbenzenesulfonyl chloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[1-(3,5-dichlorobenzoyl)cyclohexyl]-4-methylbenzenesulfonamide
CID 10387732
3,5-dichloro-N-[1-(hydroxymethyl)cyclohexyl]benzenesulfonamide
CID 62521842
N-[(1-aminocyclohexyl)methyl]-4-methylbenzenesulfonamide;hydrochloride
CID 71757234
4-[(1-methylcyclobutyl)sulfamoyl]benzenesulfonyl chloride
CID 113485497
N-[(1R)-1-(hydroxymethyl)-2,3-dihydroinden-1-yl]-4-methylbenzenesulfonamide
CID 97326025
2-hydroxybutyl 4-methylbenzenesulfonate;4-methylbenzenesulfonyl chloride;propane-1,2,3-triol
CID 158231290
dichloromethane;2-(2-hydroxyethoxy)ethanol;4-methylbenzenesulfonyl chloride;2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethyl 4-methylbenzenesulfonate
CID 158737898
1-[(4-chlorophenyl)sulfonylamino]-N-(2,4,6-trimethylphenyl)cyclohexane-1-carboxamide
CID 2097919
1-(3,5-dichlorophenyl)ethyl 4-methylbenzenesulfonate
CID 90462706
[2-(3,4-dichlorophenyl)-2-hydroxyethyl] 4-methylbenzenesulfonate
CID 23242292
fluoromethane;4-methylbenzenesulfonyl chloride
CID 91127409
N-(3-chloro-5-methylphenyl)-4-methylbenzenesulfonamide
CID 54422593

Frequently Asked Questions

What is the IUPAC name of (1-aminocyclohexyl)-(3,5-dichlorophenyl)methanol;dichloromethane;N-[1-[(3,5-dichlorophenyl)-hydroxymethyl]cyclohexyl]-4-methylbenzenesulfonamide;methane;4-methylbenzenesulfonyl chloride?
The IUPAC name of (1-aminocyclohexyl)-(3,5-dichlorophenyl)methanol;dichloromethane;N-[1-[(3,5-dichlorophenyl)-hydroxymethyl]cyclohexyl]-4-methylbenzenesulfonamide;methane;4-methylbenzenesulfonyl chloride (CID 161281904) is (1-aminocyclohexyl)-(3,5-dichlorophenyl)methanol;dichloromethane;N-[1-[(3,5-dichlorophenyl)-hydroxymethyl]cyclohexyl]-4-methylbenzenesulfonamide;methane;4-methylbenzenesulfonyl chloride.
What is the SMILES notation for (1-aminocyclohexyl)-(3,5-dichlorophenyl)methanol;dichloromethane;N-[1-[(3,5-dichlorophenyl)-hydroxymethyl]cyclohexyl]-4-methylbenzenesulfonamide;methane;4-methylbenzenesulfonyl chloride?
The canonical SMILES for (1-aminocyclohexyl)-(3,5-dichlorophenyl)methanol;dichloromethane;N-[1-[(3,5-dichlorophenyl)-hydroxymethyl]cyclohexyl]-4-methylbenzenesulfonamide;methane;4-methylbenzenesulfonyl chloride is C.Cc1ccc(S(=O)(=O)Cl)cc1.Cc1ccc(S(=O)(=O)NC2(C(O)c3cc(Cl)cc(Cl)c3)CCCCC2)cc1.ClCCl.NC1(C(O)c2cc(Cl)cc(Cl)c2)CCCCC1.
What is the InChIKey of (1-aminocyclohexyl)-(3,5-dichlorophenyl)methanol;dichloromethane;N-[1-[(3,5-dichlorophenyl)-hydroxymethyl]cyclohexyl]-4-methylbenzenesulfonamide;methane;4-methylbenzenesulfonyl chloride?
The InChIKey is VFEXVWRRBROKPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23Cl2NO3S.C13H17Cl2NO.C7H7ClO2S.CH2Cl2.CH4/c1-14-5-7-18(8-6-14)27(25,26)23-20(9-3-2-4-10-20)19(24)15-11-16(21)13-17(22)12-15;14-10-6-9(7-11(15)8-10)12(17)13(16)4-2-1-3-5-13;1-6-2-4-7(5-3-6)11(8,9)10;2-1-3;/h5-8,11-13,19,23-24H,2-4,9-10H2,1H3;6-8,12,17H,1-5,16H2;2-5H,1H3;1H2;1H4.
What are the key properties of (1-aminocyclohexyl)-(3,5-dichlorophenyl)methanol;dichloromethane;N-[1-[(3,5-dichlorophenyl)-hydroxymethyl]cyclohexyl]-4-methylbenzenesulfonamide;methane;4-methylbenzenesulfonyl chloride?
(1-aminocyclohexyl)-(3,5-dichlorophenyl)methanol;dichloromethane;N-[1-[(3,5-dichlorophenyl)-hydroxymethyl]cyclohexyl]-4-methylbenzenesulfonamide;methane;4-methylbenzenesulfonyl chloride has a molecular weight of 994.20 g/mol, XLogP of 12.69, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1-aminocyclohexyl)-(3,5-dichlorophenyl)methanol;dichloromethane;N-[1-[(3,5-dichlorophenyl)-hydroxymethyl]cyclohexyl]-4-methylbenzenesulfonamide;methane;4-methylbenzenesulfonyl chloride is sourced from PubChem (CID 161281904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).