N-(3-cyanopropyl)-3,4-dimethoxy-N-(2-phenylethyl)benzenesulfonamide

C20H24N2O4S — CID 70087713

IUPACN-(3-cyanopropyl)-3,4-dimethoxy-N-(2-phenylethyl)benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N(CCCC#N)CCc2ccccc2)cc1OC
InChIInChI=1S/C20H24N2O4S/c1-25-19-11-10-18(16-20(19)26-2)27(23,24)22(14-7-6-13-21)15-12-17-8-4-3-5-9-17/h3-5,8-11,16H,6-7,12,14-15H2,1-2H3
InChIKeyIMGLGGQZBMWXNW-UHFFFAOYSA-N
MW388.49 g/mol
LogP3.24
Rot. Bonds10

About N-(3-cyanopropyl)-3,4-dimethoxy-N-(2-phenylethyl)benzenesulfonamide

N-(3-cyanopropyl)-3,4-dimethoxy-N-(2-phenylethyl)benzenesulfonamide (PubChem CID 70087713) has the molecular formula C20H24N2O4S and a molecular weight of 388.49 g/mol. Its IUPAC name is N-(3-cyanopropyl)-3,4-dimethoxy-N-(2-phenylethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-(3-cyanopropyl)-3,4-dimethoxy-N-(2-phenylethyl)benzenesulfonamide
PubChem CID70087713
Molecular FormulaC20H24N2O4S
Molecular Weight388.49 g/mol
Exact Mass388.15
IUPAC NameN-(3-cyanopropyl)-3,4-dimethoxy-N-(2-phenylethyl)benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N(CCCC#N)CCc2ccccc2)cc1OC
InChIInChI=1S/C20H24N2O4S/c1-25-19-11-10-18(16-20(19)26-2)27(23,24)22(14-7-6-13-21)15-12-17-8-4-3-5-9-17/h3-5,8-11,16H,6-7,12,14-15H2,1-2H3
InChIKeyIMGLGGQZBMWXNW-UHFFFAOYSA-N
XLogP3.24
TPSA79.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.49
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(2-cyanoethyl)-N-ethyl-3,4-dimethoxybenzenesulfonamide
CID 39419244
N-(4-butylphenyl)-2-[(3,4-dimethoxyphenyl)sulfonyl-(2-phenylethyl)amino]acetamide
CID 126395918
N-[(1S)-1-(4-bromophenyl)ethyl]-2-[(3,4-dimethoxyphenyl)sulfonyl-(2-phenylethyl)amino]acetamide
CID 94861154
4-amino-N,N-bis(2-cyanoethyl)-3-methoxybenzenesulfonamide
CID 81440816
N-[(2-chlorophenyl)methyl]-2-[(3,4-dimethoxyphenyl)sulfonyl-(2-phenylethyl)amino]acetamide
CID 126010484
N-(3-chlorophenyl)-2-[(3,4-dimethoxyphenyl)sulfonyl-(2-phenylethyl)amino]acetamide
CID 3642012
N-(2,5-difluorophenyl)-2-[(3,4-dimethoxyphenyl)sulfonyl-(2-phenylethyl)amino]acetamide
CID 28544285
2-[(3,4-dimethoxyphenyl)sulfonyl-(2-phenylethyl)amino]-N-[5-(dimethylsulfamoyl)-2-methylphenyl]acetamide
CID 100791458
2-[benzenesulfonyl-[2-(3,4-dimethoxyphenyl)ethyl]amino]acetic acid
CID 100592306
N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-2-[(4-methoxy-3-methylphenyl)sulfonyl-(2-phenylethyl)amino]acetamide
CID 28547602
N-(2-aminoethyl)-3-methoxy-4-nitro-N-(2-phenylethyl)benzenesulfonamide;hydrochloride
CID 120895647
2-[benzyl-(3,4-dimethoxyphenyl)sulfonylamino]-N-(2-phenylethyl)acetamide
CID 3117777

Frequently Asked Questions

What is the IUPAC name of N-(3-cyanopropyl)-3,4-dimethoxy-N-(2-phenylethyl)benzenesulfonamide?
The IUPAC name of N-(3-cyanopropyl)-3,4-dimethoxy-N-(2-phenylethyl)benzenesulfonamide (CID 70087713) is N-(3-cyanopropyl)-3,4-dimethoxy-N-(2-phenylethyl)benzenesulfonamide.
What is the SMILES notation for N-(3-cyanopropyl)-3,4-dimethoxy-N-(2-phenylethyl)benzenesulfonamide?
The canonical SMILES for N-(3-cyanopropyl)-3,4-dimethoxy-N-(2-phenylethyl)benzenesulfonamide is COc1ccc(S(=O)(=O)N(CCCC#N)CCc2ccccc2)cc1OC.
What is the InChIKey of N-(3-cyanopropyl)-3,4-dimethoxy-N-(2-phenylethyl)benzenesulfonamide?
The InChIKey is IMGLGGQZBMWXNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O4S/c1-25-19-11-10-18(16-20(19)26-2)27(23,24)22(14-7-6-13-21)15-12-17-8-4-3-5-9-17/h3-5,8-11,16H,6-7,12,14-15H2,1-2H3.
What are the key properties of N-(3-cyanopropyl)-3,4-dimethoxy-N-(2-phenylethyl)benzenesulfonamide?
N-(3-cyanopropyl)-3,4-dimethoxy-N-(2-phenylethyl)benzenesulfonamide has a molecular weight of 388.49 g/mol, XLogP of 3.24, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyanopropyl)-3,4-dimethoxy-N-(2-phenylethyl)benzenesulfonamide is sourced from PubChem (CID 70087713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).