4-methyl-N-[[4-[(pentanoylamino)carbamoyl]cyclohexyl]methyl]benzenesulfonamide

C20H31N3O4S — CID 70167361

IUPAC4-methyl-N-[[4-[(pentanoylamino)carbamoyl]cyclohexyl]methyl]benzenesulfonamide
SMILESCCCCC(=O)NNC(=O)C1CCC(CNS(=O)(=O)c2ccc(C)cc2)CC1
InChIInChI=1S/C20H31N3O4S/c1-3-4-5-19(24)22-23-20(25)17-10-8-16(9-11-17)14-21-28(26,27)18-12-6-15(2)7-13-18/h6-7,12-13,16-17,21H,3-5,8-11,14H2,1-2H3,(H,22,24)(H,23,25)
InChIKeyMDRCAUDGOOUFGI-UHFFFAOYSA-N
MW409.55 g/mol
LogP2.42
Rot. Bonds8

About 4-methyl-N-[[4-[(pentanoylamino)carbamoyl]cyclohexyl]methyl]benzenesulfonamide

4-methyl-N-[[4-[(pentanoylamino)carbamoyl]cyclohexyl]methyl]benzenesulfonamide (PubChem CID 70167361) has the molecular formula C20H31N3O4S and a molecular weight of 409.55 g/mol. Its IUPAC name is 4-methyl-N-[[4-[(pentanoylamino)carbamoyl]cyclohexyl]methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-[[4-[(pentanoylamino)carbamoyl]cyclohexyl]methyl]benzenesulfonamide
PubChem CID70167361
Molecular FormulaC20H31N3O4S
Molecular Weight409.55 g/mol
Exact Mass409.20
IUPAC Name4-methyl-N-[[4-[(pentanoylamino)carbamoyl]cyclohexyl]methyl]benzenesulfonamide
SMILESCCCCC(=O)NNC(=O)C1CCC(CNS(=O)(=O)c2ccc(C)cc2)CC1
InChIInChI=1S/C20H31N3O4S/c1-3-4-5-19(24)22-23-20(25)17-10-8-16(9-11-17)14-21-28(26,27)18-12-6-15(2)7-13-18/h6-7,12-13,16-17,21H,3-5,8-11,14H2,1-2H3,(H,22,24)(H,23,25)
InChIKeyMDRCAUDGOOUFGI-UHFFFAOYSA-N
XLogP2.42
TPSA104.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.55
LogP ≤ 52.42
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

N-butyl-N-methyl-4-[[(4-methylphenyl)sulfonylamino]methyl]cyclohexane-1-carboxamide
CID 15995514
N-[(4-methylphenyl)methyl]-4-[[(4-methylphenyl)sulfonylamino]methyl]cyclohexane-1-carboxamide
CID 4156842
4-methyl-N-[[4-[(pyridine-2-carbonylamino)carbamoyl]cyclohexyl]methyl]benzenesulfonamide
CID 11154648
4-[[(4-methylphenyl)sulfonylamino]methyl]-N-(2-pyrrolidin-1-ylethyl)cyclohexane-1-carboxamide
CID 5323340
N-[[4-(aminomethyl)cyclohexyl]methyl]-4-methylbenzenesulfonamide
CID 71213352
N-(cycloheptylmethyl)-4-methylbenzenesulfonamide
CID 134942537
N-butan-2-yl-4-[[(4-fluorophenyl)sulfonylamino]methyl]cyclohexane-1-carboxamide
CID 3467303
N-[1-(2-methoxyethylamino)-1-oxopropan-2-yl]-4-[[(4-methylphenyl)sulfonylamino]methyl]cyclohexane-1-carboxamide
CID 71710458
4-methyl-N-[[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methyl]benzenesulfonamide
CID 998279
4-[2-[(4-methylphenyl)sulfonylamino]ethylcarbamoyl]cyclohexane-1-carboxylic acid
CID 120672481
N-(4-methylphenyl)sulfonylcyclopropanecarboxamide
CID 46179849
N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]-4-[[(4-methylphenyl)sulfonylamino]methyl]cyclohexane-1-carboxamide
CID 73258383

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[[4-[(pentanoylamino)carbamoyl]cyclohexyl]methyl]benzenesulfonamide?
The IUPAC name of 4-methyl-N-[[4-[(pentanoylamino)carbamoyl]cyclohexyl]methyl]benzenesulfonamide (CID 70167361) is 4-methyl-N-[[4-[(pentanoylamino)carbamoyl]cyclohexyl]methyl]benzenesulfonamide.
What is the SMILES notation for 4-methyl-N-[[4-[(pentanoylamino)carbamoyl]cyclohexyl]methyl]benzenesulfonamide?
The canonical SMILES for 4-methyl-N-[[4-[(pentanoylamino)carbamoyl]cyclohexyl]methyl]benzenesulfonamide is CCCCC(=O)NNC(=O)C1CCC(CNS(=O)(=O)c2ccc(C)cc2)CC1.
What is the InChIKey of 4-methyl-N-[[4-[(pentanoylamino)carbamoyl]cyclohexyl]methyl]benzenesulfonamide?
The InChIKey is MDRCAUDGOOUFGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O4S/c1-3-4-5-19(24)22-23-20(25)17-10-8-16(9-11-17)14-21-28(26,27)18-12-6-15(2)7-13-18/h6-7,12-13,16-17,21H,3-5,8-11,14H2,1-2H3,(H,22,24)(H,23,25).
What are the key properties of 4-methyl-N-[[4-[(pentanoylamino)carbamoyl]cyclohexyl]methyl]benzenesulfonamide?
4-methyl-N-[[4-[(pentanoylamino)carbamoyl]cyclohexyl]methyl]benzenesulfonamide has a molecular weight of 409.55 g/mol, XLogP of 2.42, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[[4-[(pentanoylamino)carbamoyl]cyclohexyl]methyl]benzenesulfonamide is sourced from PubChem (CID 70167361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).