3-[3-[(cyclohexylmethylsulfonylamino)carbamoyl]-4-fluoro-5-methylphenyl]-N-methylbenzamide

C23H28FN3O4S — CID 134580952

IUPAC3-[3-[(cyclohexylmethylsulfonylamino)carbamoyl]-4-fluoro-5-methylphenyl]-N-methylbenzamide
SMILESCNC(=O)c1cccc(-c2cc(C)c(F)c(C(=O)NNS(=O)(=O)CC3CCCCC3)c2)c1
InChIInChI=1S/C23H28FN3O4S/c1-15-11-19(17-9-6-10-18(12-17)22(28)25-2)13-20(21(15)24)23(29)26-27-32(30,31)14-16-7-4-3-5-8-16/h6,9-13,16,27H,3-5,7-8,14H2,1-2H3,(H,25,28)(H,26,29)
InChIKeyKDYIDORWSFQQCW-UHFFFAOYSA-N
MW461.56 g/mol
LogP3.31
Rot. Bonds7

About 3-[3-[(cyclohexylmethylsulfonylamino)carbamoyl]-4-fluoro-5-methylphenyl]-N-methylbenzamide

3-[3-[(cyclohexylmethylsulfonylamino)carbamoyl]-4-fluoro-5-methylphenyl]-N-methylbenzamide (PubChem CID 134580952) has the molecular formula C23H28FN3O4S and a molecular weight of 461.56 g/mol. Its IUPAC name is 3-[3-[(cyclohexylmethylsulfonylamino)carbamoyl]-4-fluoro-5-methylphenyl]-N-methylbenzamide.

Molecular Properties

Compound Name3-[3-[(cyclohexylmethylsulfonylamino)carbamoyl]-4-fluoro-5-methylphenyl]-N-methylbenzamide
PubChem CID134580952
Molecular FormulaC23H28FN3O4S
Molecular Weight461.56 g/mol
Exact Mass461.18
IUPAC Name3-[3-[(cyclohexylmethylsulfonylamino)carbamoyl]-4-fluoro-5-methylphenyl]-N-methylbenzamide
SMILESCNC(=O)c1cccc(-c2cc(C)c(F)c(C(=O)NNS(=O)(=O)CC3CCCCC3)c2)c1
InChIInChI=1S/C23H28FN3O4S/c1-15-11-19(17-9-6-10-18(12-17)22(28)25-2)13-20(21(15)24)23(29)26-27-32(30,31)14-16-7-4-3-5-8-16/h6,9-13,16,27H,3-5,7-8,14H2,1-2H3,(H,25,28)(H,26,29)
InChIKeyKDYIDORWSFQQCW-UHFFFAOYSA-N
XLogP3.31
TPSA104.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.56
LogP ≤ 53.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-fluoro-N'-(phenylsulfonyl)[1,1'-biphenyl]-3-carbohydrazide
CID 124132190
(1,1'-Biphenyl)-3-carboxylic acid, 4-fluoro-5-methyl-, 2-(phenylsulfonyl)hydrazide
CID 133053564
N'-(4-Fluorobiphenyl-3-carbonyl)benzenesulfonohydrazide
CID 134581360
4-{4-[(2R)-2-fluoro-1-(propane-2-sulfonamido)propan-2-yl]phenyl}-N-methylbenzamide
CID 9952446
N'-(benzenesulfonyl)-3-(3-fluorophenyl)benzohydrazide
CID 124132127
N'-(2-fluorophenyl)sulfonyl-3-phenylbenzohydrazide
CID 124132147
N'-(2-fluorophenyl)sulfonyl-3-propan-2-ylbenzohydrazide
CID 124132211
N'-(2-fluorophenyl)sulfonyl-3-propylbenzohydrazide
CID 135298632
N'-(benzenesulfonyl)-3-(2-fluorophenyl)benzohydrazide
CID 135298710
2-fluoro-N'-(2-fluorophenyl)sulfonyl-3-methyl-5-phenylbenzohydrazide
CID 155516964
N'-(benzenesulfonyl)-3-(4-fluorophenyl)benzohydrazide
CID 135298619
N'-(benzenesulfonyl)-2,6-difluoro-3-methyl-5-phenylbenzohydrazide
CID 134580936

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(cyclohexylmethylsulfonylamino)carbamoyl]-4-fluoro-5-methylphenyl]-N-methylbenzamide?
The IUPAC name of 3-[3-[(cyclohexylmethylsulfonylamino)carbamoyl]-4-fluoro-5-methylphenyl]-N-methylbenzamide (CID 134580952) is 3-[3-[(cyclohexylmethylsulfonylamino)carbamoyl]-4-fluoro-5-methylphenyl]-N-methylbenzamide.
What is the SMILES notation for 3-[3-[(cyclohexylmethylsulfonylamino)carbamoyl]-4-fluoro-5-methylphenyl]-N-methylbenzamide?
The canonical SMILES for 3-[3-[(cyclohexylmethylsulfonylamino)carbamoyl]-4-fluoro-5-methylphenyl]-N-methylbenzamide is CNC(=O)c1cccc(-c2cc(C)c(F)c(C(=O)NNS(=O)(=O)CC3CCCCC3)c2)c1.
What is the InChIKey of 3-[3-[(cyclohexylmethylsulfonylamino)carbamoyl]-4-fluoro-5-methylphenyl]-N-methylbenzamide?
The InChIKey is KDYIDORWSFQQCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FN3O4S/c1-15-11-19(17-9-6-10-18(12-17)22(28)25-2)13-20(21(15)24)23(29)26-27-32(30,31)14-16-7-4-3-5-8-16/h6,9-13,16,27H,3-5,7-8,14H2,1-2H3,(H,25,28)(H,26,29).
What are the key properties of 3-[3-[(cyclohexylmethylsulfonylamino)carbamoyl]-4-fluoro-5-methylphenyl]-N-methylbenzamide?
3-[3-[(cyclohexylmethylsulfonylamino)carbamoyl]-4-fluoro-5-methylphenyl]-N-methylbenzamide has a molecular weight of 461.56 g/mol, XLogP of 3.31, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(cyclohexylmethylsulfonylamino)carbamoyl]-4-fluoro-5-methylphenyl]-N-methylbenzamide is sourced from PubChem (CID 134580952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).