2-[(3,4-dichlorophenyl)sulfonyl-methylamino]-N-[[4-[dimethylamino(phenyl)methyl]cyclohexyl]methyl]benzamide

C30H35Cl2N3O3S — CID 25107250

IUPAC2-[(3,4-dichlorophenyl)sulfonyl-methylamino]-N-[[4-[dimethylamino(phenyl)methyl]cyclohexyl]methyl]benzamide
SMILESCN(C)C(c1ccccc1)C1CCC(CNC(=O)c2ccccc2N(C)S(=O)(=O)c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C30H35Cl2N3O3S/c1-34(2)29(22-9-5-4-6-10-22)23-15-13-21(14-16-23)20-33-30(36)25-11-7-8-12-28(25)35(3)39(37,38)24-17-18-26(31)27(32)19-24/h4-12,17-19,21,23,29H,13-16,20H2,1-3H3,(H,33,36)
InChIKeyZGKOAGHYTZGELU-UHFFFAOYSA-N
MW588.60 g/mol
LogP6.66
Rot. Bonds9

About 2-[(3,4-dichlorophenyl)sulfonyl-methylamino]-N-[[4-[dimethylamino(phenyl)methyl]cyclohexyl]methyl]benzamide

2-[(3,4-dichlorophenyl)sulfonyl-methylamino]-N-[[4-[dimethylamino(phenyl)methyl]cyclohexyl]methyl]benzamide (PubChem CID 25107250) has the molecular formula C30H35Cl2N3O3S and a molecular weight of 588.60 g/mol. Its IUPAC name is 2-[(3,4-dichlorophenyl)sulfonyl-methylamino]-N-[[4-[dimethylamino(phenyl)methyl]cyclohexyl]methyl]benzamide.

Molecular Properties

Compound Name2-[(3,4-dichlorophenyl)sulfonyl-methylamino]-N-[[4-[dimethylamino(phenyl)methyl]cyclohexyl]methyl]benzamide
PubChem CID25107250
Molecular FormulaC30H35Cl2N3O3S
Molecular Weight588.60 g/mol
Exact Mass587.18
IUPAC Name2-[(3,4-dichlorophenyl)sulfonyl-methylamino]-N-[[4-[dimethylamino(phenyl)methyl]cyclohexyl]methyl]benzamide
SMILESCN(C)C(c1ccccc1)C1CCC(CNC(=O)c2ccccc2N(C)S(=O)(=O)c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C30H35Cl2N3O3S/c1-34(2)29(22-9-5-4-6-10-22)23-15-13-21(14-16-23)20-33-30(36)25-11-7-8-12-28(25)35(3)39(37,38)24-17-18-26(31)27(32)19-24/h4-12,17-19,21,23,29H,13-16,20H2,1-3H3,(H,33,36)
InChIKeyZGKOAGHYTZGELU-UHFFFAOYSA-N
XLogP6.66
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.60
LogP ≤ 56.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3,4-dichlorophenyl)sulfonylmethylamino]-N-[[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]methyl]benzamide
CID 66756082
[2-[(3,4-dichlorophenyl)sulfonyl-methylamino]-4,5,6,7-tetrahydro-1-benzothiophen-3-yl] N-[[4-[dimethylamino(phenyl)methyl]cyclohexyl]methyl]carbamate
CID 67427156
2-bromo-N-[[4-[(4-chlorophenyl)-(dimethylamino)methyl]cyclohexyl]methyl]benzamide
CID 66993402
2-[(3,4-dichlorophenyl)sulfonylmethylamino]-N-[2-[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]ethyl]benzamide
CID 66756172
N-[[4-[(4-chlorophenyl)-(dimethylamino)methyl]cyclohexyl]methyl]-2-methyl-5-phenylfuran-3-carboxamide
CID 91062196
N-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]methyl]-2-methyl-5-phenylfuran-3-carboxamide
CID 91061085
2-[(3,4-dichlorophenyl)sulfonylmethylamino]-N-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]benzamide
CID 66755961
2-chloro-N-(cyclopropylmethyl)-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]benzamide
CID 30752508
N-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]methyl]-2-phenylacetamide
CID 67357717
2-[[1-(3,4-dichlorophenyl)sulfonylpyrrolidin-2-yl]methoxy]-N-[[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]methyl]acetamide
CID 66702995
N-[[4-[dimethylamino(phenyl)methyl]cyclohexyl]methyl]-2-[2-[(2,4,6-trichlorophenyl)sulfonylmethylamino]ethoxy]acetamide
CID 66703346
N-[[4-[dimethylamino(phenyl)methyl]cyclohexyl]methyl]-2-[2-[methyl-[3-(trifluoromethyl)phenyl]sulfonylamino]ethoxy]acetamide
CID 66702986

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dichlorophenyl)sulfonyl-methylamino]-N-[[4-[dimethylamino(phenyl)methyl]cyclohexyl]methyl]benzamide?
The IUPAC name of 2-[(3,4-dichlorophenyl)sulfonyl-methylamino]-N-[[4-[dimethylamino(phenyl)methyl]cyclohexyl]methyl]benzamide (CID 25107250) is 2-[(3,4-dichlorophenyl)sulfonyl-methylamino]-N-[[4-[dimethylamino(phenyl)methyl]cyclohexyl]methyl]benzamide.
What is the SMILES notation for 2-[(3,4-dichlorophenyl)sulfonyl-methylamino]-N-[[4-[dimethylamino(phenyl)methyl]cyclohexyl]methyl]benzamide?
The canonical SMILES for 2-[(3,4-dichlorophenyl)sulfonyl-methylamino]-N-[[4-[dimethylamino(phenyl)methyl]cyclohexyl]methyl]benzamide is CN(C)C(c1ccccc1)C1CCC(CNC(=O)c2ccccc2N(C)S(=O)(=O)c2ccc(Cl)c(Cl)c2)CC1.
What is the InChIKey of 2-[(3,4-dichlorophenyl)sulfonyl-methylamino]-N-[[4-[dimethylamino(phenyl)methyl]cyclohexyl]methyl]benzamide?
The InChIKey is ZGKOAGHYTZGELU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35Cl2N3O3S/c1-34(2)29(22-9-5-4-6-10-22)23-15-13-21(14-16-23)20-33-30(36)25-11-7-8-12-28(25)35(3)39(37,38)24-17-18-26(31)27(32)19-24/h4-12,17-19,21,23,29H,13-16,20H2,1-3H3,(H,33,36).
What are the key properties of 2-[(3,4-dichlorophenyl)sulfonyl-methylamino]-N-[[4-[dimethylamino(phenyl)methyl]cyclohexyl]methyl]benzamide?
2-[(3,4-dichlorophenyl)sulfonyl-methylamino]-N-[[4-[dimethylamino(phenyl)methyl]cyclohexyl]methyl]benzamide has a molecular weight of 588.60 g/mol, XLogP of 6.66, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dichlorophenyl)sulfonyl-methylamino]-N-[[4-[dimethylamino(phenyl)methyl]cyclohexyl]methyl]benzamide is sourced from PubChem (CID 25107250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).