N-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-(4-piperazin-1-ylsulfonylphenyl)benzamide

C26H31N5O4S — CID 11569750

IUPACN-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-(4-piperazin-1-ylsulfonylphenyl)benzamide
SMILESN#CCNC(=O)C1(NC(=O)c2ccc(-c3ccc(S(=O)(=O)N4CCNCC4)cc3)cc2)CCCCC1
InChIInChI=1S/C26H31N5O4S/c27-14-15-29-25(33)26(12-2-1-3-13-26)30-24(32)22-6-4-20(5-7-22)21-8-10-23(11-9-21)36(34,35)31-18-16-28-17-19-31/h4-11,28H,1-3,12-13,15-19H2,(H,29,33)(H,30,32)
InChIKeyAZNDDHOZPWLFFK-UHFFFAOYSA-N
MW509.63 g/mol
LogP2.02
Rot. Bonds7

About N-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-(4-piperazin-1-ylsulfonylphenyl)benzamide

N-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-(4-piperazin-1-ylsulfonylphenyl)benzamide (PubChem CID 11569750) has the molecular formula C26H31N5O4S and a molecular weight of 509.63 g/mol. Its IUPAC name is N-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-(4-piperazin-1-ylsulfonylphenyl)benzamide.

Molecular Properties

Compound NameN-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-(4-piperazin-1-ylsulfonylphenyl)benzamide
PubChem CID11569750
Molecular FormulaC26H31N5O4S
Molecular Weight509.63 g/mol
Exact Mass509.21
IUPAC NameN-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-(4-piperazin-1-ylsulfonylphenyl)benzamide
SMILESN#CCNC(=O)C1(NC(=O)c2ccc(-c3ccc(S(=O)(=O)N4CCNCC4)cc3)cc2)CCCCC1
InChIInChI=1S/C26H31N5O4S/c27-14-15-29-25(33)26(12-2-1-3-13-26)30-24(32)22-6-4-20(5-7-22)21-8-10-23(11-9-21)36(34,35)31-18-16-28-17-19-31/h4-11,28H,1-3,12-13,15-19H2,(H,29,33)(H,30,32)
InChIKeyAZNDDHOZPWLFFK-UHFFFAOYSA-N
XLogP2.02
TPSA131.40 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.63
LogP ≤ 52.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[[(4-methylphenyl)sulfonylamino]methyl]-N-[2-[(phenylmethyl)-propan-2-ylamino]ethyl]benzamide
CID 3342390
4-(4-Phenylpiperidin-1-yl)carbonylbenzenesulfonamide
CID 135393499
4-(4-tert-Butylphenylcarboxamidoethyl)benzenesulfonamide
CID 990581
(2S)-N-[(1S)-1-carbamoyl-2-[4-(1,1,3-trioxo-1$l^{6},2-thiazolidin-5-yl)phenyl]ethyl]-3-phenyl-2-(phenylformamido)propanamide
CID 23646521
N-[[4-(benzenesulfonamidomethyl)phenyl]methyl]benzamide
CID 130431459
4-phenyl-N-[2-(4-sulfamoylphenyl)ethyl]benzamide
CID 2904040
4-tert-butyl-N-[(4-sulfamoylphenyl)methyl]benzamide
CID 669716
N-Benzoyl-L-phenylalanyl-4-[(5S)-1,1-dioxido-3-oxoisothiazolidin-5-YL]-L-phenylalaninamide
CID 9547917
4-sulfamoyl-N-(2-(4-sulfamoylphenyl)ethyl)benzamide
CID 10385283
N-[2-(Benzoylamino)ethyl]-N-(Biphenyl-4-Ylsulfonyl)-D-Valine
CID 71304796
4-[(3~{S})-4-ethanoyl-3-(phenylmethyl)piperazin-1-yl]carbonylbenzenesulfonamide
CID 134158397
4-[(3~{R})-3-(phenylmethyl)piperazin-1-yl]carbonylbenzenesulfonamide
CID 134817795

Frequently Asked Questions

What is the IUPAC name of N-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-(4-piperazin-1-ylsulfonylphenyl)benzamide?
The IUPAC name of N-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-(4-piperazin-1-ylsulfonylphenyl)benzamide (CID 11569750) is N-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-(4-piperazin-1-ylsulfonylphenyl)benzamide.
What is the SMILES notation for N-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-(4-piperazin-1-ylsulfonylphenyl)benzamide?
The canonical SMILES for N-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-(4-piperazin-1-ylsulfonylphenyl)benzamide is N#CCNC(=O)C1(NC(=O)c2ccc(-c3ccc(S(=O)(=O)N4CCNCC4)cc3)cc2)CCCCC1.
What is the InChIKey of N-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-(4-piperazin-1-ylsulfonylphenyl)benzamide?
The InChIKey is AZNDDHOZPWLFFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O4S/c27-14-15-29-25(33)26(12-2-1-3-13-26)30-24(32)22-6-4-20(5-7-22)21-8-10-23(11-9-21)36(34,35)31-18-16-28-17-19-31/h4-11,28H,1-3,12-13,15-19H2,(H,29,33)(H,30,32).
What are the key properties of N-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-(4-piperazin-1-ylsulfonylphenyl)benzamide?
N-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-(4-piperazin-1-ylsulfonylphenyl)benzamide has a molecular weight of 509.63 g/mol, XLogP of 2.02, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-(4-piperazin-1-ylsulfonylphenyl)benzamide is sourced from PubChem (CID 11569750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).