3-[[(4-cyclohexylbenzoyl)amino]carbamoyl]-N,N-dimethylbenzenesulfonamide

C22H27N3O4S — CID 30873167

IUPAC3-[[(4-cyclohexylbenzoyl)amino]carbamoyl]-N,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1cccc(C(=O)NNC(=O)c2ccc(C3CCCCC3)cc2)c1
InChIInChI=1S/C22H27N3O4S/c1-25(2)30(28,29)20-10-6-9-19(15-20)22(27)24-23-21(26)18-13-11-17(12-14-18)16-7-4-3-5-8-16/h6,9-16H,3-5,7-8H2,1-2H3,(H,23,26)(H,24,27)
InChIKeyKXNXUDNOWPIFQD-UHFFFAOYSA-N
MW429.54 g/mol
LogP3.06
Rot. Bonds5

About 3-[[(4-cyclohexylbenzoyl)amino]carbamoyl]-N,N-dimethylbenzenesulfonamide

3-[[(4-cyclohexylbenzoyl)amino]carbamoyl]-N,N-dimethylbenzenesulfonamide (PubChem CID 30873167) has the molecular formula C22H27N3O4S and a molecular weight of 429.54 g/mol. Its IUPAC name is 3-[[(4-cyclohexylbenzoyl)amino]carbamoyl]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name3-[[(4-cyclohexylbenzoyl)amino]carbamoyl]-N,N-dimethylbenzenesulfonamide
PubChem CID30873167
Molecular FormulaC22H27N3O4S
Molecular Weight429.54 g/mol
Exact Mass429.17
IUPAC Name3-[[(4-cyclohexylbenzoyl)amino]carbamoyl]-N,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1cccc(C(=O)NNC(=O)c2ccc(C3CCCCC3)cc2)c1
InChIInChI=1S/C22H27N3O4S/c1-25(2)30(28,29)20-10-6-9-19(15-20)22(27)24-23-21(26)18-13-11-17(12-14-18)16-7-4-3-5-8-16/h6,9-16H,3-5,7-8H2,1-2H3,(H,23,26)(H,24,27)
InChIKeyKXNXUDNOWPIFQD-UHFFFAOYSA-N
XLogP3.06
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.54
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(cyclohex-3-ene-1-carbonylamino)carbamoyl]-N,N-dimethylbenzenesulfonamide
CID 43001615
4-cyclohexyl-N-[5-(dimethylsulfamoyl)-2-methoxyphenyl]benzamide
CID 40695566
3-[(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)carbamoyl]-N,N-dimethylbenzenesulfonamide
CID 9473259
3-[[(3-methoxybenzoyl)amino]carbamoyl]-N,N-dimethylbenzenesulfonamide
CID 9473161
N,N-dimethyl-3-[(3-methylsulfanylpropanoylamino)carbamoyl]benzenesulfonamide
CID 24639201
4-(benzamidocarbamoyl)-N,N-dimethylbenzenesulfonamide
CID 3304166
4-cyclohexyl-N'-methylbenzohydrazide
CID 116846851
3-(dimethylsulfamoyl)-N-(4-hydroxycyclohexyl)benzamide
CID 4811461
N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-3-(dimethylsulfamoyl)benzamide
CID 7678486
N-(2-cyclopentylsulfanylethyl)-3-(dimethylsulfamoyl)benzamide
CID 94101566
N,N-dimethyl-3-[[(5-methylthiophene-2-carbonyl)amino]carbamoyl]benzenesulfonamide
CID 17463497
1-tert-butyl-3-[[3-(dimethylsulfamoyl)benzoyl]amino]thiourea
CID 9425452

Frequently Asked Questions

What is the IUPAC name of 3-[[(4-cyclohexylbenzoyl)amino]carbamoyl]-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 3-[[(4-cyclohexylbenzoyl)amino]carbamoyl]-N,N-dimethylbenzenesulfonamide (CID 30873167) is 3-[[(4-cyclohexylbenzoyl)amino]carbamoyl]-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 3-[[(4-cyclohexylbenzoyl)amino]carbamoyl]-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 3-[[(4-cyclohexylbenzoyl)amino]carbamoyl]-N,N-dimethylbenzenesulfonamide is CN(C)S(=O)(=O)c1cccc(C(=O)NNC(=O)c2ccc(C3CCCCC3)cc2)c1.
What is the InChIKey of 3-[[(4-cyclohexylbenzoyl)amino]carbamoyl]-N,N-dimethylbenzenesulfonamide?
The InChIKey is KXNXUDNOWPIFQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O4S/c1-25(2)30(28,29)20-10-6-9-19(15-20)22(27)24-23-21(26)18-13-11-17(12-14-18)16-7-4-3-5-8-16/h6,9-16H,3-5,7-8H2,1-2H3,(H,23,26)(H,24,27).
What are the key properties of 3-[[(4-cyclohexylbenzoyl)amino]carbamoyl]-N,N-dimethylbenzenesulfonamide?
3-[[(4-cyclohexylbenzoyl)amino]carbamoyl]-N,N-dimethylbenzenesulfonamide has a molecular weight of 429.54 g/mol, XLogP of 3.06, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(4-cyclohexylbenzoyl)amino]carbamoyl]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 30873167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).