methyl N-[(4-nitrophenyl)sulfonylcarbamoyl]carbamate

C9H9N3O7S — CID 23049624

IUPACmethyl N-[(4-nitrophenyl)sulfonylcarbamoyl]carbamate
SMILESCOC(=O)NC(=O)NS(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C9H9N3O7S/c1-19-9(14)10-8(13)11-20(17,18)7-4-2-6(3-5-7)12(15)16/h2-5H,1H3,(H2,10,11,13,14)
InChIKeyKRKOMWAIGVYJQQ-UHFFFAOYSA-N
MW303.25 g/mol
LogP0.35
Rot. Bonds3

About methyl N-[(4-nitrophenyl)sulfonylcarbamoyl]carbamate

methyl N-[(4-nitrophenyl)sulfonylcarbamoyl]carbamate (PubChem CID 23049624) has the molecular formula C9H9N3O7S and a molecular weight of 303.25 g/mol. Its IUPAC name is methyl N-[(4-nitrophenyl)sulfonylcarbamoyl]carbamate.

Molecular Properties

Compound Namemethyl N-[(4-nitrophenyl)sulfonylcarbamoyl]carbamate
PubChem CID23049624
Molecular FormulaC9H9N3O7S
Molecular Weight303.25 g/mol
Exact Mass303.02
IUPAC Namemethyl N-[(4-nitrophenyl)sulfonylcarbamoyl]carbamate
SMILESCOC(=O)NC(=O)NS(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C9H9N3O7S/c1-19-9(14)10-8(13)11-20(17,18)7-4-2-6(3-5-7)12(15)16/h2-5H,1H3,(H2,10,11,13,14)
InChIKeyKRKOMWAIGVYJQQ-UHFFFAOYSA-N
XLogP0.35
TPSA144.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.25
LogP ≤ 50.35
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'}

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Related Compounds

1-(4-methylphenyl)sulfonyl-3-(4-nitrophenyl)urea
CID 4604602
N-methoxy-4-nitrobenzenesulfonamide
CID 56777248
butan-2-yl N-(4-nitrophenyl)sulfonylcarbamate
CID 20976288
1-(4-chlorophenyl)sulfonyl-3-(4-nitrophenyl)urea
CID 134114974
1-(2-methyl-4-nitrophenyl)-3-(4-methylphenyl)sulfonylurea
CID 4630166
[2-methyl-1-[(4-nitrophenyl)sulfonylamino]-1-oxopropan-2-yl] acetate
CID 130408658
[(4-nitrophenyl)sulfonylamino]carbamic acid
CID 170161166
N-(4-nitrophenyl)sulfonylpentanamide
CID 162405454
2-methyl-N-(4-nitrophenyl)sulfonyl-2-phenylpropanamide
CID 102037094
methyl 4-[(4-nitrophenyl)sulfonylamino]butanoate
CID 2054576
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(4-nitrophenyl)sulfonylurea
CID 122480628
N-(2-hydroxy-2-methylpropyl)-4-nitrobenzenesulfonamide
CID 65113024

Frequently Asked Questions

What is the IUPAC name of methyl N-[(4-nitrophenyl)sulfonylcarbamoyl]carbamate?
The IUPAC name of methyl N-[(4-nitrophenyl)sulfonylcarbamoyl]carbamate (CID 23049624) is methyl N-[(4-nitrophenyl)sulfonylcarbamoyl]carbamate.
What is the SMILES notation for methyl N-[(4-nitrophenyl)sulfonylcarbamoyl]carbamate?
The canonical SMILES for methyl N-[(4-nitrophenyl)sulfonylcarbamoyl]carbamate is COC(=O)NC(=O)NS(=O)(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of methyl N-[(4-nitrophenyl)sulfonylcarbamoyl]carbamate?
The InChIKey is KRKOMWAIGVYJQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3O7S/c1-19-9(14)10-8(13)11-20(17,18)7-4-2-6(3-5-7)12(15)16/h2-5H,1H3,(H2,10,11,13,14).
What are the key properties of methyl N-[(4-nitrophenyl)sulfonylcarbamoyl]carbamate?
methyl N-[(4-nitrophenyl)sulfonylcarbamoyl]carbamate has a molecular weight of 303.25 g/mol, XLogP of 0.35, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(4-nitrophenyl)sulfonylcarbamoyl]carbamate is sourced from PubChem (CID 23049624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).