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

C31H36Cl2FN3O3S — CID 66756172

IUPAC2-[(3,4-dichlorophenyl)sulfonylmethylamino]-N-[2-[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]ethyl]benzamide
SMILESCN(C)C(c1ccc(F)cc1)C1CCC(CCNC(=O)c2ccccc2NCS(=O)(=O)c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C31H36Cl2FN3O3S/c1-37(2)30(23-11-13-24(34)14-12-23)22-9-7-21(8-10-22)17-18-35-31(38)26-5-3-4-6-29(26)36-20-41(39,40)25-15-16-27(32)28(33)19-25/h3-6,11-16,19,21-22,30,36H,7-10,17-18,20H2,1-2H3,(H,35,38)
InChIKeyCYHUDDCUIUCZLC-UHFFFAOYSA-N
MW620.62 g/mol
LogP7.20
Rot. Bonds11

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

2-[(3,4-dichlorophenyl)sulfonylmethylamino]-N-[2-[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]ethyl]benzamide (PubChem CID 66756172) has the molecular formula C31H36Cl2FN3O3S and a molecular weight of 620.62 g/mol. Its IUPAC name is 2-[(3,4-dichlorophenyl)sulfonylmethylamino]-N-[2-[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]ethyl]benzamide.

Molecular Properties

Compound Name2-[(3,4-dichlorophenyl)sulfonylmethylamino]-N-[2-[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]ethyl]benzamide
PubChem CID66756172
Molecular FormulaC31H36Cl2FN3O3S
Molecular Weight620.62 g/mol
Exact Mass619.18
IUPAC Name2-[(3,4-dichlorophenyl)sulfonylmethylamino]-N-[2-[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]ethyl]benzamide
SMILESCN(C)C(c1ccc(F)cc1)C1CCC(CCNC(=O)c2ccccc2NCS(=O)(=O)c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C31H36Cl2FN3O3S/c1-37(2)30(23-11-13-24(34)14-12-23)22-9-7-21(8-10-22)17-18-35-31(38)26-5-3-4-6-29(26)36-20-41(39,40)25-15-16-27(32)28(33)19-25/h3-6,11-16,19,21-22,30,36H,7-10,17-18,20H2,1-2H3,(H,35,38)
InChIKeyCYHUDDCUIUCZLC-UHFFFAOYSA-N
XLogP7.20
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.62
LogP ≤ 57.20
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-[2-[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]ethyl]benzamide?
The IUPAC name of 2-[(3,4-dichlorophenyl)sulfonylmethylamino]-N-[2-[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]ethyl]benzamide (CID 66756172) is 2-[(3,4-dichlorophenyl)sulfonylmethylamino]-N-[2-[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]ethyl]benzamide.
What is the SMILES notation for 2-[(3,4-dichlorophenyl)sulfonylmethylamino]-N-[2-[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]ethyl]benzamide?
The canonical SMILES for 2-[(3,4-dichlorophenyl)sulfonylmethylamino]-N-[2-[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]ethyl]benzamide is CN(C)C(c1ccc(F)cc1)C1CCC(CCNC(=O)c2ccccc2NCS(=O)(=O)c2ccc(Cl)c(Cl)c2)CC1.
What is the InChIKey of 2-[(3,4-dichlorophenyl)sulfonylmethylamino]-N-[2-[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]ethyl]benzamide?
The InChIKey is CYHUDDCUIUCZLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36Cl2FN3O3S/c1-37(2)30(23-11-13-24(34)14-12-23)22-9-7-21(8-10-22)17-18-35-31(38)26-5-3-4-6-29(26)36-20-41(39,40)25-15-16-27(32)28(33)19-25/h3-6,11-16,19,21-22,30,36H,7-10,17-18,20H2,1-2H3,(H,35,38).
What are the key properties of 2-[(3,4-dichlorophenyl)sulfonylmethylamino]-N-[2-[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]ethyl]benzamide?
2-[(3,4-dichlorophenyl)sulfonylmethylamino]-N-[2-[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]ethyl]benzamide has a molecular weight of 620.62 g/mol, XLogP of 7.20, 11 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-[2-[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]ethyl]benzamide is sourced from PubChem (CID 66756172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).