[4-[(1-methylcyclopropyl)sulfamoyl]-2-nitrophenyl] carbamate

C11H13N3O6S — CID 175096258

IUPAC[4-[(1-methylcyclopropyl)sulfamoyl]-2-nitrophenyl] carbamate
SMILESCC1(NS(=O)(=O)c2ccc(OC(N)=O)c([N+](=O)[O-])c2)CC1
InChIInChI=1S/C11H13N3O6S/c1-11(4-5-11)13-21(18,19)7-2-3-9(20-10(12)15)8(6-7)14(16)17/h2-3,6,13H,4-5H2,1H3,(H2,12,15)
InChIKeyNZMPWQIPQQXFGD-UHFFFAOYSA-N
MW315.31 g/mol
LogP0.88
Rot. Bonds5

About [4-[(1-methylcyclopropyl)sulfamoyl]-2-nitrophenyl] carbamate

[4-[(1-methylcyclopropyl)sulfamoyl]-2-nitrophenyl] carbamate (PubChem CID 175096258) has the molecular formula C11H13N3O6S and a molecular weight of 315.31 g/mol. Its IUPAC name is [4-[(1-methylcyclopropyl)sulfamoyl]-2-nitrophenyl] carbamate.

Molecular Properties

Compound Name[4-[(1-methylcyclopropyl)sulfamoyl]-2-nitrophenyl] carbamate
PubChem CID175096258
Molecular FormulaC11H13N3O6S
Molecular Weight315.31 g/mol
Exact Mass315.05
IUPAC Name[4-[(1-methylcyclopropyl)sulfamoyl]-2-nitrophenyl] carbamate
SMILESCC1(NS(=O)(=O)c2ccc(OC(N)=O)c([N+](=O)[O-])c2)CC1
InChIInChI=1S/C11H13N3O6S/c1-11(4-5-11)13-21(18,19)7-2-3-9(20-10(12)15)8(6-7)14(16)17/h2-3,6,13H,4-5H2,1H3,(H2,12,15)
InChIKeyNZMPWQIPQQXFGD-UHFFFAOYSA-N
XLogP0.88
TPSA141.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.31
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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,4-dimethoxy-3-nitrobenzenesulfonamide
CID 60700810
4-acetyloxy-3-nitrobenzenesulfonic acid
CID 71346838
2-[4-[(1-methylcyclopropyl)sulfamoyl]phenyl]ethanethioamide
CID 113485518
4-[(2,4-dimethyl-1,3-thiazol-5-yl)methylamino]-N-(1-methylcyclopropyl)-3-nitrobenzenesulfonamide
CID 121415790
3-nitro-4-propanoyloxybenzenesulfonic acid
CID 170621408
N-(4-methylpiperidin-4-yl)-3-nitrobenzenesulfonamide
CID 114696731
N-(1-amino-2-methylpropan-2-yl)-4-methoxy-3-nitrobenzenesulfonamide
CID 63194359
N-[1-(hydroxymethyl)cyclopentyl]-4-methyl-3-nitrobenzenesulfonamide
CID 62522303
2-bromo-N-methyl-5-[(1-methylcyclopropyl)sulfamoyl]benzamide
CID 121398580
1-methoxy-2-nitro-4-(trifluoromethylsulfonyl)benzene
CID 1380916
4-hydroxy-N-methoxy-3-nitrobenzenesulfonamide
CID 60700422
5-bromo-N-(1-methylcyclohexyl)-2-nitrobenzenesulfonamide
CID 61223531

Frequently Asked Questions

What is the IUPAC name of [4-[(1-methylcyclopropyl)sulfamoyl]-2-nitrophenyl] carbamate?
The IUPAC name of [4-[(1-methylcyclopropyl)sulfamoyl]-2-nitrophenyl] carbamate (CID 175096258) is [4-[(1-methylcyclopropyl)sulfamoyl]-2-nitrophenyl] carbamate.
What is the SMILES notation for [4-[(1-methylcyclopropyl)sulfamoyl]-2-nitrophenyl] carbamate?
The canonical SMILES for [4-[(1-methylcyclopropyl)sulfamoyl]-2-nitrophenyl] carbamate is CC1(NS(=O)(=O)c2ccc(OC(N)=O)c([N+](=O)[O-])c2)CC1.
What is the InChIKey of [4-[(1-methylcyclopropyl)sulfamoyl]-2-nitrophenyl] carbamate?
The InChIKey is NZMPWQIPQQXFGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O6S/c1-11(4-5-11)13-21(18,19)7-2-3-9(20-10(12)15)8(6-7)14(16)17/h2-3,6,13H,4-5H2,1H3,(H2,12,15).
What are the key properties of [4-[(1-methylcyclopropyl)sulfamoyl]-2-nitrophenyl] carbamate?
[4-[(1-methylcyclopropyl)sulfamoyl]-2-nitrophenyl] carbamate has a molecular weight of 315.31 g/mol, XLogP of 0.88, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1-methylcyclopropyl)sulfamoyl]-2-nitrophenyl] carbamate is sourced from PubChem (CID 175096258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).