2-[(4-chloro-3-nitrophenyl)sulfonylamino]ethyl-methylcarbamic acid

C10H12ClN3O6S — CID 139396861

IUPAC2-[(4-chloro-3-nitrophenyl)sulfonylamino]ethyl-methylcarbamic acid
SMILESCN(CCNS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1)C(=O)O
InChIInChI=1S/C10H12ClN3O6S/c1-13(10(15)16)5-4-12-21(19,20)7-2-3-8(11)9(6-7)14(17)18/h2-3,6,12H,4-5H2,1H3,(H,15,16)
InChIKeyLBXSXUONZFQZIG-UHFFFAOYSA-N
MW337.74 g/mol
LogP1.14
Rot. Bonds6

About 2-[(4-chloro-3-nitrophenyl)sulfonylamino]ethyl-methylcarbamic acid

2-[(4-chloro-3-nitrophenyl)sulfonylamino]ethyl-methylcarbamic acid (PubChem CID 139396861) has the molecular formula C10H12ClN3O6S and a molecular weight of 337.74 g/mol. Its IUPAC name is 2-[(4-chloro-3-nitrophenyl)sulfonylamino]ethyl-methylcarbamic acid.

Molecular Properties

Compound Name2-[(4-chloro-3-nitrophenyl)sulfonylamino]ethyl-methylcarbamic acid
PubChem CID139396861
Molecular FormulaC10H12ClN3O6S
Molecular Weight337.74 g/mol
Exact Mass337.01
IUPAC Name2-[(4-chloro-3-nitrophenyl)sulfonylamino]ethyl-methylcarbamic acid
SMILESCN(CCNS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1)C(=O)O
InChIInChI=1S/C10H12ClN3O6S/c1-13(10(15)16)5-4-12-21(19,20)7-2-3-8(11)9(6-7)14(17)18/h2-3,6,12H,4-5H2,1H3,(H,15,16)
InChIKeyLBXSXUONZFQZIG-UHFFFAOYSA-N
XLogP1.14
TPSA129.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.74
LogP ≤ 51.14
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

3-[(4-chloro-3-nitrophenyl)sulfonylamino]propanoate
CID 7062896
4-chloro-N-(2-chloroethyl)-3-nitrobenzenesulfonamide
CID 61288897
4-chloro-N-(2-ethoxyethyl)-3-nitrobenzenesulfonamide
CID 43591364
4-chloro-N-(4-methylpentyl)-3-nitrobenzenesulfonamide
CID 61046724
2-[(4-chloro-3-nitrophenyl)sulfonylamino]-N-propan-2-ylacetamide
CID 43397585
4-chloro-3-nitro-N-pent-4-ynylbenzenesulfonamide
CID 106221026
[(4-chloro-3-nitrophenyl)sulfonylamino]methylphosphonic acid
CID 22179300
2-[2-[(4-chloro-3-nitrophenyl)sulfonylamino]ethylsulfanyl]-2-phenylpropanoic acid
CID 67612233
4-chloro-N-(3-hydroxy-2-methylpropyl)-3-nitrobenzenesulfonamide
CID 65034448
4-chloro-N-[2-(4-methylpiperazin-1-yl)ethyl]-3-nitrobenzenesulfonamide
CID 155680865
4-amino-N-[2-(dimethylamino)ethyl]-3-nitrobenzenesulfonamide
CID 43244697
1,1-dimethyl-3-[2-[(4-methyl-3-nitrophenyl)sulfonylamino]ethyl]urea
CID 118986455

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chloro-3-nitrophenyl)sulfonylamino]ethyl-methylcarbamic acid?
The IUPAC name of 2-[(4-chloro-3-nitrophenyl)sulfonylamino]ethyl-methylcarbamic acid (CID 139396861) is 2-[(4-chloro-3-nitrophenyl)sulfonylamino]ethyl-methylcarbamic acid.
What is the SMILES notation for 2-[(4-chloro-3-nitrophenyl)sulfonylamino]ethyl-methylcarbamic acid?
The canonical SMILES for 2-[(4-chloro-3-nitrophenyl)sulfonylamino]ethyl-methylcarbamic acid is CN(CCNS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1)C(=O)O.
What is the InChIKey of 2-[(4-chloro-3-nitrophenyl)sulfonylamino]ethyl-methylcarbamic acid?
The InChIKey is LBXSXUONZFQZIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClN3O6S/c1-13(10(15)16)5-4-12-21(19,20)7-2-3-8(11)9(6-7)14(17)18/h2-3,6,12H,4-5H2,1H3,(H,15,16).
What are the key properties of 2-[(4-chloro-3-nitrophenyl)sulfonylamino]ethyl-methylcarbamic acid?
2-[(4-chloro-3-nitrophenyl)sulfonylamino]ethyl-methylcarbamic acid has a molecular weight of 337.74 g/mol, XLogP of 1.14, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chloro-3-nitrophenyl)sulfonylamino]ethyl-methylcarbamic acid is sourced from PubChem (CID 139396861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).