N-[cyano-(4-methylphenyl)methyl]-2,4-dimethoxybenzenesulfonamide

C17H18N2O4S — CID 110664237

IUPACN-[cyano-(4-methylphenyl)methyl]-2,4-dimethoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NC(C#N)c2ccc(C)cc2)c(OC)c1
InChIInChI=1S/C17H18N2O4S/c1-12-4-6-13(7-5-12)15(11-18)19-24(20,21)17-9-8-14(22-2)10-16(17)23-3/h4-10,15,19H,1-3H3
InChIKeyKYDZEPCCJUWCQI-UHFFFAOYSA-N
MW346.41 g/mol
LogP2.56
Rot. Bonds6

About N-[cyano-(4-methylphenyl)methyl]-2,4-dimethoxybenzenesulfonamide

N-[cyano-(4-methylphenyl)methyl]-2,4-dimethoxybenzenesulfonamide (PubChem CID 110664237) has the molecular formula C17H18N2O4S and a molecular weight of 346.41 g/mol. Its IUPAC name is N-[cyano-(4-methylphenyl)methyl]-2,4-dimethoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[cyano-(4-methylphenyl)methyl]-2,4-dimethoxybenzenesulfonamide
PubChem CID110664237
Molecular FormulaC17H18N2O4S
Molecular Weight346.41 g/mol
Exact Mass346.10
IUPAC NameN-[cyano-(4-methylphenyl)methyl]-2,4-dimethoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NC(C#N)c2ccc(C)cc2)c(OC)c1
InChIInChI=1S/C17H18N2O4S/c1-12-4-6-13(7-5-12)15(11-18)19-24(20,21)17-9-8-14(22-2)10-16(17)23-3/h4-10,15,19H,1-3H3
InChIKeyKYDZEPCCJUWCQI-UHFFFAOYSA-N
XLogP2.56
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[cyano-(4-methylphenyl)methyl]-4-methoxybenzenesulfonamide
CID 110664230
N-[cyano-(3-methoxyphenyl)methyl]-4-methylbenzenesulfonamide
CID 71417579
N-[1-(3,4-dimethoxyphenyl)ethyl]-2,4-dimethoxybenzenesulfonamide
CID 22201254
2,5-dimethoxy-N-[(1R)-1-(4-methylphenyl)ethyl]benzenesulfonamide
CID 40638726
N-[1-(4-tert-butylphenyl)ethyl]-2,4-dimethoxybenzenesulfonamide
CID 22772320
N-[(4-bromophenyl)-cyanomethyl]-4-methylbenzenesulfonamide
CID 53465731
[[cyano-(4-methoxyphenyl)methyl]amino] 4-methylbenzenesulfonate
CID 151994611
N-[1-(4-butan-2-ylphenyl)propyl]-2,4-dimethoxybenzenesulfonamide
CID 22201208
2,4-dimethoxy-N-[(1S)-1-pyridin-4-ylethyl]benzenesulfonamide
CID 40790424
N-[cyano-(4-nitrophenyl)methyl]-4-methylbenzenesulfonamide
CID 44521252
N-(2-amino-1,2-diphenylethyl)-2,4-dimethoxybenzenesulfonamide
CID 122362570
N-[1,2-bis(4-methoxyphenyl)-2-[(4-methylphenyl)sulfonylamino]ethyl]-4-methylbenzenesulfonamide
CID 101196699

Frequently Asked Questions

What is the IUPAC name of N-[cyano-(4-methylphenyl)methyl]-2,4-dimethoxybenzenesulfonamide?
The IUPAC name of N-[cyano-(4-methylphenyl)methyl]-2,4-dimethoxybenzenesulfonamide (CID 110664237) is N-[cyano-(4-methylphenyl)methyl]-2,4-dimethoxybenzenesulfonamide.
What is the SMILES notation for N-[cyano-(4-methylphenyl)methyl]-2,4-dimethoxybenzenesulfonamide?
The canonical SMILES for N-[cyano-(4-methylphenyl)methyl]-2,4-dimethoxybenzenesulfonamide is COc1ccc(S(=O)(=O)NC(C#N)c2ccc(C)cc2)c(OC)c1.
What is the InChIKey of N-[cyano-(4-methylphenyl)methyl]-2,4-dimethoxybenzenesulfonamide?
The InChIKey is KYDZEPCCJUWCQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O4S/c1-12-4-6-13(7-5-12)15(11-18)19-24(20,21)17-9-8-14(22-2)10-16(17)23-3/h4-10,15,19H,1-3H3.
What are the key properties of N-[cyano-(4-methylphenyl)methyl]-2,4-dimethoxybenzenesulfonamide?
N-[cyano-(4-methylphenyl)methyl]-2,4-dimethoxybenzenesulfonamide has a molecular weight of 346.41 g/mol, XLogP of 2.56, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[cyano-(4-methylphenyl)methyl]-2,4-dimethoxybenzenesulfonamide is sourced from PubChem (CID 110664237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).