[2,2-dimethyl-3-[methyl-(2-nitrophenyl)sulfonylamino]propyl]carbamic acid

C13H19N3O6S — CID 135124192

IUPAC[2,2-dimethyl-3-[methyl-(2-nitrophenyl)sulfonylamino]propyl]carbamic acid
SMILESCN(CC(C)(C)CNC(=O)O)S(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C13H19N3O6S/c1-13(2,8-14-12(17)18)9-15(3)23(21,22)11-7-5-4-6-10(11)16(19)20/h4-7,14H,8-9H2,1-3H3,(H,17,18)
InChIKeyKQLIDJFRKZCYGV-UHFFFAOYSA-N
MW345.38 g/mol
LogP1.51
Rot. Bonds7

About [2,2-dimethyl-3-[methyl-(2-nitrophenyl)sulfonylamino]propyl]carbamic acid

[2,2-dimethyl-3-[methyl-(2-nitrophenyl)sulfonylamino]propyl]carbamic acid (PubChem CID 135124192) has the molecular formula C13H19N3O6S and a molecular weight of 345.38 g/mol. Its IUPAC name is [2,2-dimethyl-3-[methyl-(2-nitrophenyl)sulfonylamino]propyl]carbamic acid.

Molecular Properties

Compound Name[2,2-dimethyl-3-[methyl-(2-nitrophenyl)sulfonylamino]propyl]carbamic acid
PubChem CID135124192
Molecular FormulaC13H19N3O6S
Molecular Weight345.38 g/mol
Exact Mass345.10
IUPAC Name[2,2-dimethyl-3-[methyl-(2-nitrophenyl)sulfonylamino]propyl]carbamic acid
SMILESCN(CC(C)(C)CNC(=O)O)S(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C13H19N3O6S/c1-13(2,8-14-12(17)18)9-15(3)23(21,22)11-7-5-4-6-10(11)16(19)20/h4-7,14H,8-9H2,1-3H3,(H,17,18)
InChIKeyKQLIDJFRKZCYGV-UHFFFAOYSA-N
XLogP1.51
TPSA129.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.38
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

2-[2-[2-[methyl-(2-nitrophenyl)sulfonylamino]ethoxy]ethoxy]ethylcarbamic acid
CID 90041316
N-methyl-2-nitro-N-propylbenzenesulfonamide
CID 86867161
N-(2-methoxyethyl)-2-[methyl-(2-nitrophenyl)sulfonylamino]acetamide
CID 38253533
3-amino-2-methyl-2-[methyl-(2-nitrophenyl)sulfonylamino]propanoic acid
CID 175359494
(2S)-3,3-dimethyl-2-[methyl-(2-nitrophenyl)sulfonylamino]butanoyl chloride
CID 159118869
N-methyl-4-[[methyl-(2-nitrophenyl)sulfonylamino]methyl]benzamide
CID 26541999
3-methoxy-4-[methyl-(2-nitrophenyl)sulfonylamino]butanoic acid
CID 59620493
N-(2-methoxyethyl)-N-methyl-2-nitrobenzenesulfonamide
CID 47306069
3-(4-methyl-N-(2-nitrophenyl)sulfonylanilino)propanoic acid
CID 50889885
N-[(2-chloro-6-fluorophenyl)methyl]-N-methyl-2-nitrobenzenesulfonamide
CID 18080162
N-benzyl-N-methyl-2-(N-(2-nitrophenyl)sulfonylanilino)acetamide
CID 30173687
2-methyl-2-[methyl-(2-methyl-3-nitrophenyl)sulfonylamino]propanoic acid
CID 62817099

Frequently Asked Questions

What is the IUPAC name of [2,2-dimethyl-3-[methyl-(2-nitrophenyl)sulfonylamino]propyl]carbamic acid?
The IUPAC name of [2,2-dimethyl-3-[methyl-(2-nitrophenyl)sulfonylamino]propyl]carbamic acid (CID 135124192) is [2,2-dimethyl-3-[methyl-(2-nitrophenyl)sulfonylamino]propyl]carbamic acid.
What is the SMILES notation for [2,2-dimethyl-3-[methyl-(2-nitrophenyl)sulfonylamino]propyl]carbamic acid?
The canonical SMILES for [2,2-dimethyl-3-[methyl-(2-nitrophenyl)sulfonylamino]propyl]carbamic acid is CN(CC(C)(C)CNC(=O)O)S(=O)(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of [2,2-dimethyl-3-[methyl-(2-nitrophenyl)sulfonylamino]propyl]carbamic acid?
The InChIKey is KQLIDJFRKZCYGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O6S/c1-13(2,8-14-12(17)18)9-15(3)23(21,22)11-7-5-4-6-10(11)16(19)20/h4-7,14H,8-9H2,1-3H3,(H,17,18).
What are the key properties of [2,2-dimethyl-3-[methyl-(2-nitrophenyl)sulfonylamino]propyl]carbamic acid?
[2,2-dimethyl-3-[methyl-(2-nitrophenyl)sulfonylamino]propyl]carbamic acid has a molecular weight of 345.38 g/mol, XLogP of 1.51, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2-dimethyl-3-[methyl-(2-nitrophenyl)sulfonylamino]propyl]carbamic acid is sourced from PubChem (CID 135124192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).