N-methyl-2-[(4-phenyldiazenylphenyl)sulfonylmethyl]cyclohexane-1-carboxamide

C21H25N3O3S — CID 87063247

IUPACN-methyl-2-[(4-phenyldiazenylphenyl)sulfonylmethyl]cyclohexane-1-carboxamide
SMILESCNC(=O)C1CCCCC1CS(=O)(=O)c1ccc(/N=N/c2ccccc2)cc1
InChIInChI=1S/C21H25N3O3S/c1-22-21(25)20-10-6-5-7-16(20)15-28(26,27)19-13-11-18(12-14-19)24-23-17-8-3-2-4-9-17/h2-4,8-9,11-14,16,20H,5-7,10,15H2,1H3,(H,22,25)/b24-23+
InChIKeyWOLJPBOIIAFICI-WCWDXBQESA-N
MW399.52 g/mol
LogP4.43
Rot. Bonds6

About N-methyl-2-[(4-phenyldiazenylphenyl)sulfonylmethyl]cyclohexane-1-carboxamide

N-methyl-2-[(4-phenyldiazenylphenyl)sulfonylmethyl]cyclohexane-1-carboxamide (PubChem CID 87063247) has the molecular formula C21H25N3O3S and a molecular weight of 399.52 g/mol. Its IUPAC name is N-methyl-2-[(4-phenyldiazenylphenyl)sulfonylmethyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-methyl-2-[(4-phenyldiazenylphenyl)sulfonylmethyl]cyclohexane-1-carboxamide
PubChem CID87063247
Molecular FormulaC21H25N3O3S
Molecular Weight399.52 g/mol
Exact Mass399.16
IUPAC NameN-methyl-2-[(4-phenyldiazenylphenyl)sulfonylmethyl]cyclohexane-1-carboxamide
SMILESCNC(=O)C1CCCCC1CS(=O)(=O)c1ccc(/N=N/c2ccccc2)cc1
InChIInChI=1S/C21H25N3O3S/c1-22-21(25)20-10-6-5-7-16(20)15-28(26,27)19-13-11-18(12-14-19)24-23-17-8-3-2-4-9-17/h2-4,8-9,11-14,16,20H,5-7,10,15H2,1H3,(H,22,25)/b24-23+
InChIKeyWOLJPBOIIAFICI-WCWDXBQESA-N
XLogP4.43
TPSA87.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.52
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

2-hydroxy-1-[2-[(4-phenyldiazenylphenyl)sulfonylmethyl]cyclohexyl]ethanone
CID 158887603
cis-(1R,2R)-2-[(4-chlorophenyl)sulfonylmethyl]-N-(cyanomethyl)cyclohexane-1-carboxamide
CID 87700578
(1R)-N-(cyanomethyl)-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexane-1-carboxamide
CID 87700590
N-(cyanomethyl)-2-(pyridin-4-ylsulfonylmethyl)cyclohexane-1-carboxamide
CID 85064032
cis-(1R,2R)-N-(cyanomethyl)-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclopentane-1-carboxamide
CID 87700139
cis-(1R,2R)-N-(cyanomethyl)-2-[(3,4-dichlorophenyl)sulfonylmethyl]cyclohexane-1-carboxamide
CID 87700011
cis-(1R,2R)-N-(cyanomethyl)-2-[[4-(4-methylpiperazin-1-yl)phenyl]sulfonylmethyl]cyclohexane-1-carboxamide
CID 87700231
2-[4-[[(1S,2S)-2-(cyanomethylcarbamoyl)cyclohexyl]methylsulfonyl]phenyl]sulfanylethyl methanesulfonate
CID 87700500
cis-(1S,2S)-2-[[4-[2-amino-1-(1-benzylpiperidin-4-yl)-2-oxoethyl]sulfanylphenyl]sulfonylmethyl]-N-(cyanomethyl)cyclohexane-1-carboxamide
CID 87700196
cis-(1R,2R)-2-[[4-[2-[benzyl(piperidin-4-yl)amino]-2-oxoethyl]sulfanylphenyl]sulfonylmethyl]-N-(cyanomethyl)cyclohexane-1-carboxamide
CID 87948052
2-(aminomethyl)-N-(benzenesulfonyl)cyclohexane-1-carboxamide
CID 103308898
(2R,7S)-2-(benzenesulfonylmethyl)-7-methyloxepane
CID 102009091

Frequently Asked Questions

What is the IUPAC name of N-methyl-2-[(4-phenyldiazenylphenyl)sulfonylmethyl]cyclohexane-1-carboxamide?
The IUPAC name of N-methyl-2-[(4-phenyldiazenylphenyl)sulfonylmethyl]cyclohexane-1-carboxamide (CID 87063247) is N-methyl-2-[(4-phenyldiazenylphenyl)sulfonylmethyl]cyclohexane-1-carboxamide.
What is the SMILES notation for N-methyl-2-[(4-phenyldiazenylphenyl)sulfonylmethyl]cyclohexane-1-carboxamide?
The canonical SMILES for N-methyl-2-[(4-phenyldiazenylphenyl)sulfonylmethyl]cyclohexane-1-carboxamide is CNC(=O)C1CCCCC1CS(=O)(=O)c1ccc(/N=N/c2ccccc2)cc1.
What is the InChIKey of N-methyl-2-[(4-phenyldiazenylphenyl)sulfonylmethyl]cyclohexane-1-carboxamide?
The InChIKey is WOLJPBOIIAFICI-WCWDXBQESA-N. The full InChI is InChI=1S/C21H25N3O3S/c1-22-21(25)20-10-6-5-7-16(20)15-28(26,27)19-13-11-18(12-14-19)24-23-17-8-3-2-4-9-17/h2-4,8-9,11-14,16,20H,5-7,10,15H2,1H3,(H,22,25)/b24-23+.
What are the key properties of N-methyl-2-[(4-phenyldiazenylphenyl)sulfonylmethyl]cyclohexane-1-carboxamide?
N-methyl-2-[(4-phenyldiazenylphenyl)sulfonylmethyl]cyclohexane-1-carboxamide has a molecular weight of 399.52 g/mol, XLogP of 4.43, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-[(4-phenyldiazenylphenyl)sulfonylmethyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 87063247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).