N-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-(4-methylpiperazin-1-yl)sulfonylbenzamide

C21H29N5O4S — CID 11561418

IUPACN-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-(4-methylpiperazin-1-yl)sulfonylbenzamide
SMILESCN1CCN(S(=O)(=O)c2ccc(C(=O)NC3(C(=O)NCC#N)CCCCC3)cc2)CC1
InChIInChI=1S/C21H29N5O4S/c1-25-13-15-26(16-14-25)31(29,30)18-7-5-17(6-8-18)19(27)24-21(9-3-2-4-10-21)20(28)23-12-11-22/h5-8H,2-4,9-10,12-16H2,1H3,(H,23,28)(H,24,27)
InChIKeyVABVKAUGZQTKFS-UHFFFAOYSA-N
MW447.56 g/mol
LogP0.70
Rot. Bonds6

About N-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-(4-methylpiperazin-1-yl)sulfonylbenzamide

N-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-(4-methylpiperazin-1-yl)sulfonylbenzamide (PubChem CID 11561418) has the molecular formula C21H29N5O4S and a molecular weight of 447.56 g/mol. Its IUPAC name is N-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-(4-methylpiperazin-1-yl)sulfonylbenzamide.

Molecular Properties

Compound NameN-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-(4-methylpiperazin-1-yl)sulfonylbenzamide
PubChem CID11561418
Molecular FormulaC21H29N5O4S
Molecular Weight447.56 g/mol
Exact Mass447.19
IUPAC NameN-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-(4-methylpiperazin-1-yl)sulfonylbenzamide
SMILESCN1CCN(S(=O)(=O)c2ccc(C(=O)NC3(C(=O)NCC#N)CCCCC3)cc2)CC1
InChIInChI=1S/C21H29N5O4S/c1-25-13-15-26(16-14-25)31(29,30)18-7-5-17(6-8-18)19(27)24-21(9-3-2-4-10-21)20(28)23-12-11-22/h5-8H,2-4,9-10,12-16H2,1H3,(H,23,28)(H,24,27)
InChIKeyVABVKAUGZQTKFS-UHFFFAOYSA-N
XLogP0.70
TPSA122.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.56
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Related Compounds

N-benzyl-4-sulfamoylbenzamide
CID 4347
N-cyclohexyl-3-piperidin-1-ylsulfonylbenzamide
CID 1076675
4-(4-Phenylpiperidin-1-yl)carbonylbenzenesulfonamide
CID 135393499
4-[4-[(4-Fluorophenyl)methyl]piperazin-1-yl]carbonylbenzenesulfonamide
CID 135393501
Phenylalanylaminodi(ethyloxy)ethyl benzenesulfonamideaminocarbonylbenzenesulfonamide
CID 444849
n-Propyl-4-sulfamoylbenzamide
CID 226552
N-Ethyl 4-sulfamylbenzamide
CID 10242881
4-Sulfamylbenzamide,N-hexyl
CID 11778627
N-(4-methylcyclohexyl)-3-(4-methylpiperazino)sulfonyl-benzamide
CID 24983123
4-[[(4-methylphenyl)sulfonylamino]methyl]-N-[2-[(phenylmethyl)-propan-2-ylamino]ethyl]benzamide
CID 3342390
N-benzyl-3-piperidin-1-ylsulfonylbenzamide
CID 1076673
1-(4-Methylbenzoyl)-4-(phenylsulfonyl)piperazine
CID 707395

Frequently Asked Questions

What is the IUPAC name of N-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-(4-methylpiperazin-1-yl)sulfonylbenzamide?
The IUPAC name of N-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-(4-methylpiperazin-1-yl)sulfonylbenzamide (CID 11561418) is N-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-(4-methylpiperazin-1-yl)sulfonylbenzamide.
What is the SMILES notation for N-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-(4-methylpiperazin-1-yl)sulfonylbenzamide?
The canonical SMILES for N-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-(4-methylpiperazin-1-yl)sulfonylbenzamide is CN1CCN(S(=O)(=O)c2ccc(C(=O)NC3(C(=O)NCC#N)CCCCC3)cc2)CC1.
What is the InChIKey of N-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-(4-methylpiperazin-1-yl)sulfonylbenzamide?
The InChIKey is VABVKAUGZQTKFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O4S/c1-25-13-15-26(16-14-25)31(29,30)18-7-5-17(6-8-18)19(27)24-21(9-3-2-4-10-21)20(28)23-12-11-22/h5-8H,2-4,9-10,12-16H2,1H3,(H,23,28)(H,24,27).
What are the key properties of N-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-(4-methylpiperazin-1-yl)sulfonylbenzamide?
N-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-(4-methylpiperazin-1-yl)sulfonylbenzamide has a molecular weight of 447.56 g/mol, XLogP of 0.70, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-(4-methylpiperazin-1-yl)sulfonylbenzamide is sourced from PubChem (CID 11561418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).