N-(diaminomethylidene)-4-(3-methoxyanilino)-2-methyl-5-methylsulfonylbenzamide

C17H20N4O4S — CID 18930160

IUPACN-(diaminomethylidene)-4-(3-methoxyanilino)-2-methyl-5-methylsulfonylbenzamide
SMILESCOc1cccc(Nc2cc(C)c(C(=O)N=C(N)N)cc2S(C)(=O)=O)c1
InChIInChI=1S/C17H20N4O4S/c1-10-7-14(20-11-5-4-6-12(8-11)25-2)15(26(3,23)24)9-13(10)16(22)21-17(18)19/h4-9,20H,1-3H3,(H4,18,19,21,22)
InChIKeyPCTIYBSPOBOZHQ-UHFFFAOYSA-N
MW376.44 g/mol
LogP1.56
Rot. Bonds5

About N-(diaminomethylidene)-4-(3-methoxyanilino)-2-methyl-5-methylsulfonylbenzamide

N-(diaminomethylidene)-4-(3-methoxyanilino)-2-methyl-5-methylsulfonylbenzamide (PubChem CID 18930160) has the molecular formula C17H20N4O4S and a molecular weight of 376.44 g/mol. Its IUPAC name is N-(diaminomethylidene)-4-(3-methoxyanilino)-2-methyl-5-methylsulfonylbenzamide.

Molecular Properties

Compound NameN-(diaminomethylidene)-4-(3-methoxyanilino)-2-methyl-5-methylsulfonylbenzamide
PubChem CID18930160
Molecular FormulaC17H20N4O4S
Molecular Weight376.44 g/mol
Exact Mass376.12
IUPAC NameN-(diaminomethylidene)-4-(3-methoxyanilino)-2-methyl-5-methylsulfonylbenzamide
SMILESCOc1cccc(Nc2cc(C)c(C(=O)N=C(N)N)cc2S(C)(=O)=O)c1
InChIInChI=1S/C17H20N4O4S/c1-10-7-14(20-11-5-4-6-12(8-11)25-2)15(26(3,23)24)9-13(10)16(22)21-17(18)19/h4-9,20H,1-3H3,(H4,18,19,21,22)
InChIKeyPCTIYBSPOBOZHQ-UHFFFAOYSA-N
XLogP1.56
TPSA136.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.44
LogP ≤ 51.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

4-(3-methoxyanilino)-7-methyl-6-methylsulfonylquinoline-3-carboxamide
CID 11269155
N-(diaminomethylidene)-2-methyl-5-methylsulfonyl-4-prop-1-en-2-ylbenzamide
CID 19688141
4-cyano-N-(diaminomethylidene)-2-methyl-5-methylsulfonylbenzamide;hydrochloride
CID 67741587
4-cyclopropyl-N-(diaminomethylidene)-2-methyl-5-methylsulfonylbenzamide
CID 18936996
4-but-1-en-2-yl-N-(diaminomethylidene)-2-methyl-5-methylsulfonylbenzamide
CID 19688132
N-(diaminomethylidene)-2-ethyl-4-(4-methoxyphenoxy)-5-methylsulfonylbenzamide
CID 21463728
N-(diaminomethylidene)-4-(3,5-dichlorophenyl)-2-methyl-5-methylsulfonylbenzamide
CID 10810981
3-N-(3-methoxyphenyl)-2-methylbenzene-1,3-diamine
CID 63077298
1-N,2-N-bis(3-methoxyphenyl)benzene-1,2-diamine
CID 19351985
2-(3-methoxyanilino)benzoate
CID 6943552
4-(3-methoxyanilino)-6-methylsulfonylquinoline-2-carboxamide
CID 44564897
1-[3-amino-4-(3-methoxyanilino)phenyl]ethanone
CID 82482529

Frequently Asked Questions

What is the IUPAC name of N-(diaminomethylidene)-4-(3-methoxyanilino)-2-methyl-5-methylsulfonylbenzamide?
The IUPAC name of N-(diaminomethylidene)-4-(3-methoxyanilino)-2-methyl-5-methylsulfonylbenzamide (CID 18930160) is N-(diaminomethylidene)-4-(3-methoxyanilino)-2-methyl-5-methylsulfonylbenzamide.
What is the SMILES notation for N-(diaminomethylidene)-4-(3-methoxyanilino)-2-methyl-5-methylsulfonylbenzamide?
The canonical SMILES for N-(diaminomethylidene)-4-(3-methoxyanilino)-2-methyl-5-methylsulfonylbenzamide is COc1cccc(Nc2cc(C)c(C(=O)N=C(N)N)cc2S(C)(=O)=O)c1.
What is the InChIKey of N-(diaminomethylidene)-4-(3-methoxyanilino)-2-methyl-5-methylsulfonylbenzamide?
The InChIKey is PCTIYBSPOBOZHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O4S/c1-10-7-14(20-11-5-4-6-12(8-11)25-2)15(26(3,23)24)9-13(10)16(22)21-17(18)19/h4-9,20H,1-3H3,(H4,18,19,21,22).
What are the key properties of N-(diaminomethylidene)-4-(3-methoxyanilino)-2-methyl-5-methylsulfonylbenzamide?
N-(diaminomethylidene)-4-(3-methoxyanilino)-2-methyl-5-methylsulfonylbenzamide has a molecular weight of 376.44 g/mol, XLogP of 1.56, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(diaminomethylidene)-4-(3-methoxyanilino)-2-methyl-5-methylsulfonylbenzamide is sourced from PubChem (CID 18930160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).