2-[[[7-(4-amino-3-methylsulfonylphenyl)-2-methoxynaphthalen-1-yl]amino]methyl]prop-2-enenitrile

C22H21N3O3S — CID 166914813

IUPAC2-[[[7-(4-amino-3-methylsulfonylphenyl)-2-methoxynaphthalen-1-yl]amino]methyl]prop-2-enenitrile
SMILESC=C(C#N)CNc1c(OC)ccc2ccc(-c3ccc(N)c(S(C)(=O)=O)c3)cc12
InChIInChI=1S/C22H21N3O3S/c1-14(12-23)13-25-22-18-10-16(5-4-15(18)7-9-20(22)28-2)17-6-8-19(24)21(11-17)29(3,26)27/h4-11,25H,1,13,24H2,2-3H3
InChIKeyPTBGFHADRJMLCA-UHFFFAOYSA-N
MW407.50 g/mol
LogP3.99
Rot. Bonds6

About 2-[[[7-(4-amino-3-methylsulfonylphenyl)-2-methoxynaphthalen-1-yl]amino]methyl]prop-2-enenitrile

2-[[[7-(4-amino-3-methylsulfonylphenyl)-2-methoxynaphthalen-1-yl]amino]methyl]prop-2-enenitrile (PubChem CID 166914813) has the molecular formula C22H21N3O3S and a molecular weight of 407.50 g/mol. Its IUPAC name is 2-[[[7-(4-amino-3-methylsulfonylphenyl)-2-methoxynaphthalen-1-yl]amino]methyl]prop-2-enenitrile.

Molecular Properties

Compound Name2-[[[7-(4-amino-3-methylsulfonylphenyl)-2-methoxynaphthalen-1-yl]amino]methyl]prop-2-enenitrile
PubChem CID166914813
Molecular FormulaC22H21N3O3S
Molecular Weight407.50 g/mol
Exact Mass407.13
IUPAC Name2-[[[7-(4-amino-3-methylsulfonylphenyl)-2-methoxynaphthalen-1-yl]amino]methyl]prop-2-enenitrile
SMILESC=C(C#N)CNc1c(OC)ccc2ccc(-c3ccc(N)c(S(C)(=O)=O)c3)cc12
InChIInChI=1S/C22H21N3O3S/c1-14(12-23)13-25-22-18-10-16(5-4-15(18)7-9-20(22)28-2)17-6-8-19(24)21(11-17)29(3,26)27/h4-11,25H,1,13,24H2,2-3H3
InChIKeyPTBGFHADRJMLCA-UHFFFAOYSA-N
XLogP3.99
TPSA105.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.50
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[[[7-(4-amino-3-methylsulfonylphenyl)-2-methoxynaphthalen-1-yl]amino]methyl]prop-2-enenitrile 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

4-amino-6-[8-(2-cyanoprop-2-enylamino)-7-methoxynaphthalen-2-yl]-N-(2-hydroxyethyl)pyridine-2-carboxamide
CID 162526989
2-[8-(2-cyanoprop-2-enylamino)-7-methoxynaphthalen-2-yl]-N-methylpyrimidine-4-carboxamide
CID 162526559
2-[8-(2-cyanoprop-2-enylamino)-7-methoxynaphthalen-2-yl]-N-methylpyridine-4-carboxamide
CID 162527069
6-[8-(2-cyanoprop-2-enylamino)-7-methoxynaphthalen-2-yl]-N-(2,2,2-trifluoroethyl)pyridine-2-carboxamide
CID 162528123
6-[8-(2-cyanoprop-2-enylamino)-7-methoxynaphthalen-2-yl]-N-[2-(methylamino)-2-oxoethyl]pyridine-2-carboxamide
CID 162526582
2-[[[7-(5-formyl-1,3-thiazol-2-yl)-2-methoxynaphthalen-1-yl]amino]methyl]prop-2-enenitrile;1-methylpiperidin-4-amine
CID 162526624
N-[2-[8-(2-cyanoprop-2-enylamino)-7-methoxynaphthalen-2-yl]-4-pyridinyl]-1-methylpyrazole-4-carboxamide
CID 162527491
6-[8-(2-cyanoprop-2-enylamino)-7-methoxynaphthalen-2-yl]-N-[(3S)-1-methylpiperidin-3-yl]pyridine-2-carboxamide
CID 162527301
N-[(1R,3R)-3-acetamidocyclohexyl]-6-[8-(2-cyanoprop-2-enylamino)-7-methoxynaphthalen-2-yl]pyridine-2-carboxamide
CID 166914815
3-[8-(2-cyanoprop-2-enylamino)-7-methoxynaphthalen-2-yl]-N-[4-(3-methoxypropylamino)cyclohexyl]pyridine-2-carboxamide
CID 167350048
6-[8-(2-cyanoprop-2-enylamino)-7-methoxynaphthalen-2-yl]-N-[1-(3-methoxypropanoyl)piperidin-4-yl]pyridine-2-carboxamide
CID 162526715
2-[[[7-(4-formylpyrimidin-2-yl)-2-(2-methoxyethoxy)naphthalen-1-yl]amino]methyl]prop-2-enenitrile;1-N,4-N,4-N-trimethylcyclohexane-1,4-diamine
CID 162527168

Frequently Asked Questions

What is the IUPAC name of 2-[[[7-(4-amino-3-methylsulfonylphenyl)-2-methoxynaphthalen-1-yl]amino]methyl]prop-2-enenitrile?
The IUPAC name of 2-[[[7-(4-amino-3-methylsulfonylphenyl)-2-methoxynaphthalen-1-yl]amino]methyl]prop-2-enenitrile (CID 166914813) is 2-[[[7-(4-amino-3-methylsulfonylphenyl)-2-methoxynaphthalen-1-yl]amino]methyl]prop-2-enenitrile.
What is the SMILES notation for 2-[[[7-(4-amino-3-methylsulfonylphenyl)-2-methoxynaphthalen-1-yl]amino]methyl]prop-2-enenitrile?
The canonical SMILES for 2-[[[7-(4-amino-3-methylsulfonylphenyl)-2-methoxynaphthalen-1-yl]amino]methyl]prop-2-enenitrile is C=C(C#N)CNc1c(OC)ccc2ccc(-c3ccc(N)c(S(C)(=O)=O)c3)cc12.
What is the InChIKey of 2-[[[7-(4-amino-3-methylsulfonylphenyl)-2-methoxynaphthalen-1-yl]amino]methyl]prop-2-enenitrile?
The InChIKey is PTBGFHADRJMLCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O3S/c1-14(12-23)13-25-22-18-10-16(5-4-15(18)7-9-20(22)28-2)17-6-8-19(24)21(11-17)29(3,26)27/h4-11,25H,1,13,24H2,2-3H3.
What are the key properties of 2-[[[7-(4-amino-3-methylsulfonylphenyl)-2-methoxynaphthalen-1-yl]amino]methyl]prop-2-enenitrile?
2-[[[7-(4-amino-3-methylsulfonylphenyl)-2-methoxynaphthalen-1-yl]amino]methyl]prop-2-enenitrile has a molecular weight of 407.50 g/mol, XLogP of 3.99, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[7-(4-amino-3-methylsulfonylphenyl)-2-methoxynaphthalen-1-yl]amino]methyl]prop-2-enenitrile is sourced from PubChem (CID 166914813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).