N-[cyano-(4-methylphenyl)methyl]-4-methoxybenzenesulfonamide

C16H16N2O3S — CID 110664230

IUPACN-[cyano-(4-methylphenyl)methyl]-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NC(C#N)c2ccc(C)cc2)cc1
InChIInChI=1S/C16H16N2O3S/c1-12-3-5-13(6-4-12)16(11-17)18-22(19,20)15-9-7-14(21-2)8-10-15/h3-10,16,18H,1-2H3
InChIKeyVSMYVQJXPYSWTN-UHFFFAOYSA-N
MW316.38 g/mol
LogP2.55
Rot. Bonds5

About N-[cyano-(4-methylphenyl)methyl]-4-methoxybenzenesulfonamide

N-[cyano-(4-methylphenyl)methyl]-4-methoxybenzenesulfonamide (PubChem CID 110664230) has the molecular formula C16H16N2O3S and a molecular weight of 316.38 g/mol. Its IUPAC name is N-[cyano-(4-methylphenyl)methyl]-4-methoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[cyano-(4-methylphenyl)methyl]-4-methoxybenzenesulfonamide
PubChem CID110664230
Molecular FormulaC16H16N2O3S
Molecular Weight316.38 g/mol
Exact Mass316.09
IUPAC NameN-[cyano-(4-methylphenyl)methyl]-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NC(C#N)c2ccc(C)cc2)cc1
InChIInChI=1S/C16H16N2O3S/c1-12-3-5-13(6-4-12)16(11-17)18-22(19,20)15-9-7-14(21-2)8-10-15/h3-10,16,18H,1-2H3
InChIKeyVSMYVQJXPYSWTN-UHFFFAOYSA-N
XLogP2.55
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[cyano-(3-methoxyphenyl)methyl]-4-methylbenzenesulfonamide
CID 71417579
N-[cyano-(4-methylphenyl)methyl]-2,4-dimethoxybenzenesulfonamide
CID 110664237
N-[(4-bromophenyl)-cyanomethyl]-4-methylbenzenesulfonamide
CID 53465731
[[cyano-(4-methoxyphenyl)methyl]amino] 4-methylbenzenesulfonate
CID 151994611
N-[1,2-bis(4-methoxyphenyl)-2-[(4-methylphenyl)sulfonylamino]ethyl]-4-methylbenzenesulfonamide
CID 101196699
N-[cyano-(4-nitrophenyl)methyl]-4-methylbenzenesulfonamide
CID 44521252
N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]-4-methylbenzenesulfonamide
CID 93488254
(3S)-3-(4-methoxyphenyl)-3-[(4-methylphenyl)sulfonylamino]propanoic acid
CID 674533
(2R,3S)-3-(4-methoxyphenyl)-2-methyl-3-[(4-methylphenyl)sulfonylamino]propanoic acid
CID 122378100
N-[cyano-(2-methylphenyl)methyl]-4-methylbenzenesulfonamide
CID 135070993
N-[(R)-(4-methoxyphenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-4-methylbenzenesulfonamide
CID 154713228
N-[cyano(phenyl)methyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 3869627

Frequently Asked Questions

What is the IUPAC name of N-[cyano-(4-methylphenyl)methyl]-4-methoxybenzenesulfonamide?
The IUPAC name of N-[cyano-(4-methylphenyl)methyl]-4-methoxybenzenesulfonamide (CID 110664230) is N-[cyano-(4-methylphenyl)methyl]-4-methoxybenzenesulfonamide.
What is the SMILES notation for N-[cyano-(4-methylphenyl)methyl]-4-methoxybenzenesulfonamide?
The canonical SMILES for N-[cyano-(4-methylphenyl)methyl]-4-methoxybenzenesulfonamide is COc1ccc(S(=O)(=O)NC(C#N)c2ccc(C)cc2)cc1.
What is the InChIKey of N-[cyano-(4-methylphenyl)methyl]-4-methoxybenzenesulfonamide?
The InChIKey is VSMYVQJXPYSWTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O3S/c1-12-3-5-13(6-4-12)16(11-17)18-22(19,20)15-9-7-14(21-2)8-10-15/h3-10,16,18H,1-2H3.
What are the key properties of N-[cyano-(4-methylphenyl)methyl]-4-methoxybenzenesulfonamide?
N-[cyano-(4-methylphenyl)methyl]-4-methoxybenzenesulfonamide has a molecular weight of 316.38 g/mol, XLogP of 2.55, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[cyano-(4-methylphenyl)methyl]-4-methoxybenzenesulfonamide is sourced from PubChem (CID 110664230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).