[[cyano-(4-methoxyphenyl)methyl]amino] 4-methylbenzenesulfonate

C16H16N2O4S — CID 151994611

IUPAC[[cyano-(4-methoxyphenyl)methyl]amino] 4-methylbenzenesulfonate
SMILESCOc1ccc(C(C#N)NOS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C16H16N2O4S/c1-12-3-9-15(10-4-12)23(19,20)22-18-16(11-17)13-5-7-14(21-2)8-6-13/h3-10,16,18H,1-2H3
InChIKeyUFKCDZMBTBANAQ-UHFFFAOYSA-N
MW332.38 g/mol
LogP2.48
Rot. Bonds6

About [[cyano-(4-methoxyphenyl)methyl]amino] 4-methylbenzenesulfonate

[[cyano-(4-methoxyphenyl)methyl]amino] 4-methylbenzenesulfonate (PubChem CID 151994611) has the molecular formula C16H16N2O4S and a molecular weight of 332.38 g/mol. Its IUPAC name is [[cyano-(4-methoxyphenyl)methyl]amino] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[[cyano-(4-methoxyphenyl)methyl]amino] 4-methylbenzenesulfonate
PubChem CID151994611
Molecular FormulaC16H16N2O4S
Molecular Weight332.38 g/mol
Exact Mass332.08
IUPAC Name[[cyano-(4-methoxyphenyl)methyl]amino] 4-methylbenzenesulfonate
SMILESCOc1ccc(C(C#N)NOS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C16H16N2O4S/c1-12-3-9-15(10-4-12)23(19,20)22-18-16(11-17)13-5-7-14(21-2)8-6-13/h3-10,16,18H,1-2H3
InChIKeyUFKCDZMBTBANAQ-UHFFFAOYSA-N
XLogP2.48
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.38
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [[cyano-(4-methoxyphenyl)methyl]amino] 4-methylbenzenesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[cyano-(4-methylphenyl)methyl]-4-methoxybenzenesulfonamide
CID 110664230
N-[cyano-(4-methylphenyl)methyl]-2,4-dimethoxybenzenesulfonamide
CID 110664237
N-[1,2-bis(4-methoxyphenyl)-2-[(4-methylphenyl)sulfonylamino]ethyl]-4-methylbenzenesulfonamide
CID 101196699
1-(4-methoxyphenyl)propyl 4-methylbenzenesulfonate
CID 159505591
N-[cyano-(3-methoxyphenyl)methyl]-4-methylbenzenesulfonamide
CID 71417579
[2-(cyanomethyl)-5-methoxyanilino] 4-methylbenzenesulfonate
CID 57137909
N-[(4-bromophenyl)-cyanomethyl]-4-methylbenzenesulfonamide
CID 53465731
(2R)-2-[3-[[(S)-cyano-(4-methoxyphenyl)methyl]amino]propylamino]-2-(4-methoxyphenyl)acetonitrile
CID 92533323
(methoxyamino) 4-methylbenzenesulfonate
CID 175159749
[1-[bis(4-methoxyphenyl)methyl]-1-methylazetidin-1-ium-3-yl] 4-methylbenzenesulfonate
CID 139914169
2-(cyclopropylamino)-2-(4-methoxyphenyl)acetonitrile
CID 43151709
(2R)-2-[bis(4-methoxyphenyl)methylamino]-2-phenylacetonitrile
CID 101059199

Frequently Asked Questions

What is the IUPAC name of [[cyano-(4-methoxyphenyl)methyl]amino] 4-methylbenzenesulfonate?
The IUPAC name of [[cyano-(4-methoxyphenyl)methyl]amino] 4-methylbenzenesulfonate (CID 151994611) is [[cyano-(4-methoxyphenyl)methyl]amino] 4-methylbenzenesulfonate.
What is the SMILES notation for [[cyano-(4-methoxyphenyl)methyl]amino] 4-methylbenzenesulfonate?
The canonical SMILES for [[cyano-(4-methoxyphenyl)methyl]amino] 4-methylbenzenesulfonate is COc1ccc(C(C#N)NOS(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of [[cyano-(4-methoxyphenyl)methyl]amino] 4-methylbenzenesulfonate?
The InChIKey is UFKCDZMBTBANAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O4S/c1-12-3-9-15(10-4-12)23(19,20)22-18-16(11-17)13-5-7-14(21-2)8-6-13/h3-10,16,18H,1-2H3.
What are the key properties of [[cyano-(4-methoxyphenyl)methyl]amino] 4-methylbenzenesulfonate?
[[cyano-(4-methoxyphenyl)methyl]amino] 4-methylbenzenesulfonate has a molecular weight of 332.38 g/mol, XLogP of 2.48, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[cyano-(4-methoxyphenyl)methyl]amino] 4-methylbenzenesulfonate is sourced from PubChem (CID 151994611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).