3-[[(3E)-2-(cyclohexylmethyl)penta-1,3-dien-3-yl]amino]-N,4-dimethylbenzenesulfonamide

C20H30N2O2S — CID 138723578

IUPAC3-[[(3E)-2-(cyclohexylmethyl)penta-1,3-dien-3-yl]amino]-N,4-dimethylbenzenesulfonamide
SMILESC=C(CC1CCCCC1)/C(=C\C)Nc1cc(S(=O)(=O)NC)ccc1C
InChIInChI=1S/C20H30N2O2S/c1-5-19(16(3)13-17-9-7-6-8-10-17)22-20-14-18(12-11-15(20)2)25(23,24)21-4/h5,11-12,14,17,21-22H,3,6-10,13H2,1-2,4H3/b19-5+
InChIKeyNHUYLUUUKPWYCZ-PTXOJBNSSA-N
MW362.54 g/mol
LogP4.75
Rot. Bonds7

About 3-[[(3E)-2-(cyclohexylmethyl)penta-1,3-dien-3-yl]amino]-N,4-dimethylbenzenesulfonamide

3-[[(3E)-2-(cyclohexylmethyl)penta-1,3-dien-3-yl]amino]-N,4-dimethylbenzenesulfonamide (PubChem CID 138723578) has the molecular formula C20H30N2O2S and a molecular weight of 362.54 g/mol. Its IUPAC name is 3-[[(3E)-2-(cyclohexylmethyl)penta-1,3-dien-3-yl]amino]-N,4-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name3-[[(3E)-2-(cyclohexylmethyl)penta-1,3-dien-3-yl]amino]-N,4-dimethylbenzenesulfonamide
PubChem CID138723578
Molecular FormulaC20H30N2O2S
Molecular Weight362.54 g/mol
Exact Mass362.20
IUPAC Name3-[[(3E)-2-(cyclohexylmethyl)penta-1,3-dien-3-yl]amino]-N,4-dimethylbenzenesulfonamide
SMILESC=C(CC1CCCCC1)/C(=C\C)Nc1cc(S(=O)(=O)NC)ccc1C
InChIInChI=1S/C20H30N2O2S/c1-5-19(16(3)13-17-9-7-6-8-10-17)22-20-14-18(12-11-15(20)2)25(23,24)21-4/h5,11-12,14,17,21-22H,3,6-10,13H2,1-2,4H3/b19-5+
InChIKeyNHUYLUUUKPWYCZ-PTXOJBNSSA-N
XLogP4.75
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.54
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R)-N-[2-methyl-5-(methylsulfamoyl)phenyl]piperidine-2-carboxamide
CID 104912791
N-methyl-N-[2-[2-methyl-5-(methylsulfamoyl)anilino]-2-oxoethyl]prop-2-enamide
CID 167971518
N-[2-(cyclohexylamino)-5-(methylsulfamoyl)phenyl]prop-2-enamide
CID 156548701
3-amino-N-[2-methyl-5-(methylsulfamoyl)phenyl]cyclopentane-1-carboxamide
CID 66031082
2,2,2-trifluoro-N-[2-methyl-5-(methylsulfamoyl)phenyl]acetamide
CID 63374698
4-(methylamino)-N-[2-methyl-5-(methylsulfamoyl)phenyl]butanamide
CID 60841151
2-[cyclohexyl-(2,4,6-trimethylphenyl)sulfonylamino]-N-[2-methyl-5-(methylsulfamoyl)phenyl]acetamide
CID 100795192
4-cyclohexyl-N-(2-methyl-5-methylsulfonylphenyl)butanamide
CID 33002263
3-[(3-aminocyclohexyl)amino]-N,4-dimethylbenzenesulfonamide
CID 79459145
2-(ethylamino)-2-methyl-N-[2-methyl-5-(methylsulfamoyl)phenyl]propanamide
CID 62831773
N-[5-[(2-amino-1-cyclohexylethyl)sulfamoyl]-2-methylphenyl]acetamide;hydrochloride
CID 119983696
N-[2-methyl-5-(piperidin-3-ylmethylsulfamoyl)phenyl]acetamide
CID 119968504

Frequently Asked Questions

What is the IUPAC name of 3-[[(3E)-2-(cyclohexylmethyl)penta-1,3-dien-3-yl]amino]-N,4-dimethylbenzenesulfonamide?
The IUPAC name of 3-[[(3E)-2-(cyclohexylmethyl)penta-1,3-dien-3-yl]amino]-N,4-dimethylbenzenesulfonamide (CID 138723578) is 3-[[(3E)-2-(cyclohexylmethyl)penta-1,3-dien-3-yl]amino]-N,4-dimethylbenzenesulfonamide.
What is the SMILES notation for 3-[[(3E)-2-(cyclohexylmethyl)penta-1,3-dien-3-yl]amino]-N,4-dimethylbenzenesulfonamide?
The canonical SMILES for 3-[[(3E)-2-(cyclohexylmethyl)penta-1,3-dien-3-yl]amino]-N,4-dimethylbenzenesulfonamide is C=C(CC1CCCCC1)/C(=C\C)Nc1cc(S(=O)(=O)NC)ccc1C.
What is the InChIKey of 3-[[(3E)-2-(cyclohexylmethyl)penta-1,3-dien-3-yl]amino]-N,4-dimethylbenzenesulfonamide?
The InChIKey is NHUYLUUUKPWYCZ-PTXOJBNSSA-N. The full InChI is InChI=1S/C20H30N2O2S/c1-5-19(16(3)13-17-9-7-6-8-10-17)22-20-14-18(12-11-15(20)2)25(23,24)21-4/h5,11-12,14,17,21-22H,3,6-10,13H2,1-2,4H3/b19-5+.
What are the key properties of 3-[[(3E)-2-(cyclohexylmethyl)penta-1,3-dien-3-yl]amino]-N,4-dimethylbenzenesulfonamide?
3-[[(3E)-2-(cyclohexylmethyl)penta-1,3-dien-3-yl]amino]-N,4-dimethylbenzenesulfonamide has a molecular weight of 362.54 g/mol, XLogP of 4.75, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3E)-2-(cyclohexylmethyl)penta-1,3-dien-3-yl]amino]-N,4-dimethylbenzenesulfonamide is sourced from PubChem (CID 138723578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).