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

C29H32Cl2FN3O3S — CID 66755961

IUPAC2-[(3,4-dichlorophenyl)sulfonylmethylamino]-N-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]benzamide
SMILESCN(C)C(c1cccc(F)c1)C1CCC(NC(=O)c2ccccc2NCS(=O)(=O)c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C29H32Cl2FN3O3S/c1-35(2)28(20-6-5-7-21(32)16-20)19-10-12-22(13-11-19)34-29(36)24-8-3-4-9-27(24)33-18-39(37,38)23-14-15-25(30)26(31)17-23/h3-9,14-17,19,22,28,33H,10-13,18H2,1-2H3,(H,34,36)
InChIKeyCWDURRWEZKYZKY-UHFFFAOYSA-N
MW592.56 g/mol
LogP6.57
Rot. Bonds9

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

2-[(3,4-dichlorophenyl)sulfonylmethylamino]-N-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]benzamide (PubChem CID 66755961) has the molecular formula C29H32Cl2FN3O3S and a molecular weight of 592.56 g/mol. Its IUPAC name is 2-[(3,4-dichlorophenyl)sulfonylmethylamino]-N-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]benzamide.

Molecular Properties

Compound Name2-[(3,4-dichlorophenyl)sulfonylmethylamino]-N-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]benzamide
PubChem CID66755961
Molecular FormulaC29H32Cl2FN3O3S
Molecular Weight592.56 g/mol
Exact Mass591.15
IUPAC Name2-[(3,4-dichlorophenyl)sulfonylmethylamino]-N-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]benzamide
SMILESCN(C)C(c1cccc(F)c1)C1CCC(NC(=O)c2ccccc2NCS(=O)(=O)c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C29H32Cl2FN3O3S/c1-35(2)28(20-6-5-7-21(32)16-20)19-10-12-22(13-11-19)34-29(36)24-8-3-4-9-27(24)33-18-39(37,38)23-14-15-25(30)26(31)17-23/h3-9,14-17,19,22,28,33H,10-13,18H2,1-2H3,(H,34,36)
InChIKeyCWDURRWEZKYZKY-UHFFFAOYSA-N
XLogP6.57
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.56
LogP ≤ 56.57
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-(3-fluorophenyl)methyl]cyclohexyl]benzamide?
The IUPAC name of 2-[(3,4-dichlorophenyl)sulfonylmethylamino]-N-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]benzamide (CID 66755961) is 2-[(3,4-dichlorophenyl)sulfonylmethylamino]-N-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]benzamide.
What is the SMILES notation for 2-[(3,4-dichlorophenyl)sulfonylmethylamino]-N-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]benzamide?
The canonical SMILES for 2-[(3,4-dichlorophenyl)sulfonylmethylamino]-N-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]benzamide is CN(C)C(c1cccc(F)c1)C1CCC(NC(=O)c2ccccc2NCS(=O)(=O)c2ccc(Cl)c(Cl)c2)CC1.
What is the InChIKey of 2-[(3,4-dichlorophenyl)sulfonylmethylamino]-N-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]benzamide?
The InChIKey is CWDURRWEZKYZKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32Cl2FN3O3S/c1-35(2)28(20-6-5-7-21(32)16-20)19-10-12-22(13-11-19)34-29(36)24-8-3-4-9-27(24)33-18-39(37,38)23-14-15-25(30)26(31)17-23/h3-9,14-17,19,22,28,33H,10-13,18H2,1-2H3,(H,34,36).
What are the key properties of 2-[(3,4-dichlorophenyl)sulfonylmethylamino]-N-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]benzamide?
2-[(3,4-dichlorophenyl)sulfonylmethylamino]-N-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]benzamide has a molecular weight of 592.56 g/mol, XLogP of 6.57, 9 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-(3-fluorophenyl)methyl]cyclohexyl]benzamide is sourced from PubChem (CID 66755961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).