methyl N-[4-[(4-nitro-2-sulfamoylanilino)methyl]phenyl]carbamate

C15H16N4O6S — CID 55828205

IUPACmethyl N-[4-[(4-nitro-2-sulfamoylanilino)methyl]phenyl]carbamate
SMILESCOC(=O)Nc1ccc(CNc2ccc([N+](=O)[O-])cc2S(N)(=O)=O)cc1
InChIInChI=1S/C15H16N4O6S/c1-25-15(20)18-11-4-2-10(3-5-11)9-17-13-7-6-12(19(21)22)8-14(13)26(16,23)24/h2-8,17H,9H2,1H3,(H,18,20)(H2,16,23,24)
InChIKeyCCVALSLVQCESBK-UHFFFAOYSA-N
MW380.38 g/mol
LogP2.03
Rot. Bonds6

About methyl N-[4-[(4-nitro-2-sulfamoylanilino)methyl]phenyl]carbamate

methyl N-[4-[(4-nitro-2-sulfamoylanilino)methyl]phenyl]carbamate (PubChem CID 55828205) has the molecular formula C15H16N4O6S and a molecular weight of 380.38 g/mol. Its IUPAC name is methyl N-[4-[(4-nitro-2-sulfamoylanilino)methyl]phenyl]carbamate.

Molecular Properties

Compound Namemethyl N-[4-[(4-nitro-2-sulfamoylanilino)methyl]phenyl]carbamate
PubChem CID55828205
Molecular FormulaC15H16N4O6S
Molecular Weight380.38 g/mol
Exact Mass380.08
IUPAC Namemethyl N-[4-[(4-nitro-2-sulfamoylanilino)methyl]phenyl]carbamate
SMILESCOC(=O)Nc1ccc(CNc2ccc([N+](=O)[O-])cc2S(N)(=O)=O)cc1
InChIInChI=1S/C15H16N4O6S/c1-25-15(20)18-11-4-2-10(3-5-11)9-17-13-7-6-12(19(21)22)8-14(13)26(16,23)24/h2-8,17H,9H2,1H3,(H,18,20)(H2,16,23,24)
InChIKeyCCVALSLVQCESBK-UHFFFAOYSA-N
XLogP2.03
TPSA153.66 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.38
LogP ≤ 52.03
H-Bond Donors ≤ 53
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'}

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Related Compounds

N-(2-methoxy-4-nitrophenyl)-2-[(4-sulfamoylphenyl)methylamino]acetamide
CID 17066746
methyl 2-[(4-formamidophenyl)methylamino]-5-nitrobenzoate
CID 168653976
6-(4-nitro-2-sulfamoylanilino)hexanoic acid
CID 44586646
2-[(3-fluoro-4-imidazol-1-ylphenyl)methylamino]-5-nitrobenzenesulfonamide
CID 47983093
4-[(2-bromo-4-nitroanilino)methyl]-N-methylbenzenesulfonamide
CID 133310257
2-(benzylamino)-N-(2-methoxyphenyl)-5-nitrobenzenesulfonamide
CID 9186751
2-[(3,5-dimethylpyrazolidin-4-yl)methylamino]-5-nitrobenzenesulfonamide
CID 133306085
methyl N-(2-chloro-4-nitrophenyl)carbamate
CID 5055099
2-[(2-hydroxy-3-phenylpropyl)amino]-5-nitrobenzenesulfonamide
CID 133300989
methyl 2-(methylamino)acetate;methyl N-(4-nitrophenyl)carbamate
CID 144799446
2-bromo-N-[(4-ethylphenyl)methyl]-4-nitroaniline
CID 43742237
N-[[4-(aminomethyl)phenyl]methyl]-2-methyl-4-nitroaniline
CID 81089838

Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[(4-nitro-2-sulfamoylanilino)methyl]phenyl]carbamate?
The IUPAC name of methyl N-[4-[(4-nitro-2-sulfamoylanilino)methyl]phenyl]carbamate (CID 55828205) is methyl N-[4-[(4-nitro-2-sulfamoylanilino)methyl]phenyl]carbamate.
What is the SMILES notation for methyl N-[4-[(4-nitro-2-sulfamoylanilino)methyl]phenyl]carbamate?
The canonical SMILES for methyl N-[4-[(4-nitro-2-sulfamoylanilino)methyl]phenyl]carbamate is COC(=O)Nc1ccc(CNc2ccc([N+](=O)[O-])cc2S(N)(=O)=O)cc1.
What is the InChIKey of methyl N-[4-[(4-nitro-2-sulfamoylanilino)methyl]phenyl]carbamate?
The InChIKey is CCVALSLVQCESBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O6S/c1-25-15(20)18-11-4-2-10(3-5-11)9-17-13-7-6-12(19(21)22)8-14(13)26(16,23)24/h2-8,17H,9H2,1H3,(H,18,20)(H2,16,23,24).
What are the key properties of methyl N-[4-[(4-nitro-2-sulfamoylanilino)methyl]phenyl]carbamate?
methyl N-[4-[(4-nitro-2-sulfamoylanilino)methyl]phenyl]carbamate has a molecular weight of 380.38 g/mol, XLogP of 2.03, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-[(4-nitro-2-sulfamoylanilino)methyl]phenyl]carbamate is sourced from PubChem (CID 55828205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).