2-[(3,4-dichlorophenyl)sulfonylmethylamino]-N-[[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]methyl]benzamide

C30H34Cl2FN3O3S — CID 66756082

IUPAC2-[(3,4-dichlorophenyl)sulfonylmethylamino]-N-[[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]methyl]benzamide
SMILESCN(C)C(c1ccc(F)cc1)C1CCC(CNC(=O)c2ccccc2NCS(=O)(=O)c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C30H34Cl2FN3O3S/c1-36(2)29(22-11-13-23(33)14-12-22)21-9-7-20(8-10-21)18-34-30(37)25-5-3-4-6-28(25)35-19-40(38,39)24-15-16-26(31)27(32)17-24/h3-6,11-17,20-21,29,35H,7-10,18-19H2,1-2H3,(H,34,37)
InChIKeyQYUHDGIKMMOMHQ-UHFFFAOYSA-N
MW606.59 g/mol
LogP6.81
Rot. Bonds10

About 2-[(3,4-dichlorophenyl)sulfonylmethylamino]-N-[[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]methyl]benzamide

2-[(3,4-dichlorophenyl)sulfonylmethylamino]-N-[[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]methyl]benzamide (PubChem CID 66756082) has the molecular formula C30H34Cl2FN3O3S and a molecular weight of 606.59 g/mol. Its IUPAC name is 2-[(3,4-dichlorophenyl)sulfonylmethylamino]-N-[[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]methyl]benzamide.

Molecular Properties

Compound Name2-[(3,4-dichlorophenyl)sulfonylmethylamino]-N-[[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]methyl]benzamide
PubChem CID66756082
Molecular FormulaC30H34Cl2FN3O3S
Molecular Weight606.59 g/mol
Exact Mass605.17
IUPAC Name2-[(3,4-dichlorophenyl)sulfonylmethylamino]-N-[[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]methyl]benzamide
SMILESCN(C)C(c1ccc(F)cc1)C1CCC(CNC(=O)c2ccccc2NCS(=O)(=O)c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C30H34Cl2FN3O3S/c1-36(2)29(22-11-13-23(33)14-12-22)21-9-7-20(8-10-21)18-34-30(37)25-5-3-4-6-28(25)35-19-40(38,39)24-15-16-26(31)27(32)17-24/h3-6,11-17,20-21,29,35H,7-10,18-19H2,1-2H3,(H,34,37)
InChIKeyQYUHDGIKMMOMHQ-UHFFFAOYSA-N
XLogP6.81
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.59
LogP ≤ 56.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dichlorophenyl)sulfonylmethylamino]-N-[[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]methyl]benzamide?
The IUPAC name of 2-[(3,4-dichlorophenyl)sulfonylmethylamino]-N-[[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]methyl]benzamide (CID 66756082) is 2-[(3,4-dichlorophenyl)sulfonylmethylamino]-N-[[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]methyl]benzamide.
What is the SMILES notation for 2-[(3,4-dichlorophenyl)sulfonylmethylamino]-N-[[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]methyl]benzamide?
The canonical SMILES for 2-[(3,4-dichlorophenyl)sulfonylmethylamino]-N-[[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]methyl]benzamide is CN(C)C(c1ccc(F)cc1)C1CCC(CNC(=O)c2ccccc2NCS(=O)(=O)c2ccc(Cl)c(Cl)c2)CC1.
What is the InChIKey of 2-[(3,4-dichlorophenyl)sulfonylmethylamino]-N-[[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]methyl]benzamide?
The InChIKey is QYUHDGIKMMOMHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34Cl2FN3O3S/c1-36(2)29(22-11-13-23(33)14-12-22)21-9-7-20(8-10-21)18-34-30(37)25-5-3-4-6-28(25)35-19-40(38,39)24-15-16-26(31)27(32)17-24/h3-6,11-17,20-21,29,35H,7-10,18-19H2,1-2H3,(H,34,37).
What are the key properties of 2-[(3,4-dichlorophenyl)sulfonylmethylamino]-N-[[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]methyl]benzamide?
2-[(3,4-dichlorophenyl)sulfonylmethylamino]-N-[[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]methyl]benzamide has a molecular weight of 606.59 g/mol, XLogP of 6.81, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dichlorophenyl)sulfonylmethylamino]-N-[[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]methyl]benzamide is sourced from PubChem (CID 66756082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).