methyl 4-[(2-nitro-4-sulfamoylanilino)methyl]naphthalene-1-carboxylate

C19H17N3O6S — CID 175280271

IUPACmethyl 4-[(2-nitro-4-sulfamoylanilino)methyl]naphthalene-1-carboxylate
SMILESCOC(=O)c1ccc(CNc2ccc(S(N)(=O)=O)cc2[N+](=O)[O-])c2ccccc12
InChIInChI=1S/C19H17N3O6S/c1-28-19(23)16-8-6-12(14-4-2-3-5-15(14)16)11-21-17-9-7-13(29(20,26)27)10-18(17)22(24)25/h2-10,21H,11H2,1H3,(H2,20,26,27)
InChIKeyGWMPEPLDQZJWJM-UHFFFAOYSA-N
MW415.43 g/mol
LogP2.79
Rot. Bonds6

About methyl 4-[(2-nitro-4-sulfamoylanilino)methyl]naphthalene-1-carboxylate

methyl 4-[(2-nitro-4-sulfamoylanilino)methyl]naphthalene-1-carboxylate (PubChem CID 175280271) has the molecular formula C19H17N3O6S and a molecular weight of 415.43 g/mol. Its IUPAC name is methyl 4-[(2-nitro-4-sulfamoylanilino)methyl]naphthalene-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(2-nitro-4-sulfamoylanilino)methyl]naphthalene-1-carboxylate
PubChem CID175280271
Molecular FormulaC19H17N3O6S
Molecular Weight415.43 g/mol
Exact Mass415.08
IUPAC Namemethyl 4-[(2-nitro-4-sulfamoylanilino)methyl]naphthalene-1-carboxylate
SMILESCOC(=O)c1ccc(CNc2ccc(S(N)(=O)=O)cc2[N+](=O)[O-])c2ccccc12
InChIInChI=1S/C19H17N3O6S/c1-28-19(23)16-8-6-12(14-4-2-3-5-15(14)16)11-21-17-9-7-13(29(20,26)27)10-18(17)22(24)25/h2-10,21H,11H2,1H3,(H2,20,26,27)
InChIKeyGWMPEPLDQZJWJM-UHFFFAOYSA-N
XLogP2.79
TPSA141.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.43
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 4-[(2-nitro-4-sulfamoylanilino)methyl]naphthalene-1-carboxylate 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

methyl 2-hydroxy-3-(2-nitro-4-sulfamoylanilino)benzoate
CID 108778443
3-nitro-4-[[2-(pyrrolidin-1-ylmethyl)phenyl]methylamino]benzenesulfonamide
CID 55433861
4-[(2,5-dimethyl-1,3-thiazol-4-yl)methylamino]-3-nitrobenzenesulfonamide
CID 133406249
3-[(2-nitro-4-sulfamoylanilino)methyl]benzoic acid
CID 108778300
2-[(4-methoxy-2-nitroanilino)methyl]phenol
CID 43717858
4-(2-aminoethylamino)-3-nitrobenzenesulfonamide;hydrochloride
CID 155669962
1-benzyl-3-(2-nitro-4-sulfamoylanilino)thiourea
CID 3404189
4-[[4-[(dimethylamino)methyl]-3-fluorophenyl]methylamino]-3-nitrobenzenesulfonamide
CID 133411459
4-(3-methylbutylamino)-3-nitrobenzenesulfonamide
CID 26471070
methyl 4-(aminomethyl)naphthalene-1-carboxylate;hydrochloride
CID 67187321
4-[(2-methoxyphenyl)methylamino]-3-nitro-N-phenylbenzenesulfonamide
CID 4546481
4-(3-methylsulfanylpropylamino)-3-nitrobenzenesulfonamide
CID 67226820

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2-nitro-4-sulfamoylanilino)methyl]naphthalene-1-carboxylate?
The IUPAC name of methyl 4-[(2-nitro-4-sulfamoylanilino)methyl]naphthalene-1-carboxylate (CID 175280271) is methyl 4-[(2-nitro-4-sulfamoylanilino)methyl]naphthalene-1-carboxylate.
What is the SMILES notation for methyl 4-[(2-nitro-4-sulfamoylanilino)methyl]naphthalene-1-carboxylate?
The canonical SMILES for methyl 4-[(2-nitro-4-sulfamoylanilino)methyl]naphthalene-1-carboxylate is COC(=O)c1ccc(CNc2ccc(S(N)(=O)=O)cc2[N+](=O)[O-])c2ccccc12.
What is the InChIKey of methyl 4-[(2-nitro-4-sulfamoylanilino)methyl]naphthalene-1-carboxylate?
The InChIKey is GWMPEPLDQZJWJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O6S/c1-28-19(23)16-8-6-12(14-4-2-3-5-15(14)16)11-21-17-9-7-13(29(20,26)27)10-18(17)22(24)25/h2-10,21H,11H2,1H3,(H2,20,26,27).
What are the key properties of methyl 4-[(2-nitro-4-sulfamoylanilino)methyl]naphthalene-1-carboxylate?
methyl 4-[(2-nitro-4-sulfamoylanilino)methyl]naphthalene-1-carboxylate has a molecular weight of 415.43 g/mol, XLogP of 2.79, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2-nitro-4-sulfamoylanilino)methyl]naphthalene-1-carboxylate is sourced from PubChem (CID 175280271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).