2-(N-methylsulfonyl-4-nitroanilino)ethyl carbamate

C10H13N3O6S — CID 175109700

IUPAC2-(N-methylsulfonyl-4-nitroanilino)ethyl carbamate
SMILESCS(=O)(=O)N(CCOC(N)=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C10H13N3O6S/c1-20(17,18)12(6-7-19-10(11)14)8-2-4-9(5-3-8)13(15)16/h2-5H,6-7H2,1H3,(H2,11,14)
InChIKeyICOVGQNXMMKIIY-UHFFFAOYSA-N
MW303.30 g/mol
LogP0.46
Rot. Bonds6

About 2-(N-methylsulfonyl-4-nitroanilino)ethyl carbamate

2-(N-methylsulfonyl-4-nitroanilino)ethyl carbamate (PubChem CID 175109700) has the molecular formula C10H13N3O6S and a molecular weight of 303.30 g/mol. Its IUPAC name is 2-(N-methylsulfonyl-4-nitroanilino)ethyl carbamate.

Molecular Properties

Compound Name2-(N-methylsulfonyl-4-nitroanilino)ethyl carbamate
PubChem CID175109700
Molecular FormulaC10H13N3O6S
Molecular Weight303.30 g/mol
Exact Mass303.05
IUPAC Name2-(N-methylsulfonyl-4-nitroanilino)ethyl carbamate
SMILESCS(=O)(=O)N(CCOC(N)=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C10H13N3O6S/c1-20(17,18)12(6-7-19-10(11)14)8-2-4-9(5-3-8)13(15)16/h2-5H,6-7H2,1H3,(H2,11,14)
InChIKeyICOVGQNXMMKIIY-UHFFFAOYSA-N
XLogP0.46
TPSA132.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.30
LogP ≤ 50.46
H-Bond Donors ≤ 51
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-[2-(dimethylamino)ethyl]-N-(4-nitrophenyl)methanesulfonamide
CID 22668565
N-[2-(dimethylamino)ethyl]-2-(N-methylsulfonyl-4-nitroanilino)acetamide
CID 22668771
2-(N-methyl-4-nitroanilino)ethyl acetate
CID 91724161
2-(2-chloro-N-methylsulfonyl-5-nitroanilino)acetamide
CID 50893899
1-(2-aminoethyl)-1-(4-nitrophenyl)urea
CID 53435798
(4-nitrophenyl)-phenylmethanone;propyl carbamate
CID 174494585
2-[1-(4-nitrophenyl)ethylamino]ethyl carbamate
CID 83210126
2-(4-methoxy-N-methylsulfonylanilino)-N-[(E)-(4-nitrophenyl)methylideneamino]acetamide
CID 43879651
2-(4-methoxy-N-(4-nitrophenyl)sulfonylanilino)acetic acid
CID 100525847
2-(4-nitrophenyl)sulfonylethyl carbamoperoxoate
CID 87222562
2-(2-carbamoyloxyethoxy)ethyl (4-nitrophenyl) carbonate
CID 123633058
ethyl 2-(N-(4-nitrophenyl)sulfonylanilino)acetate
CID 100524720

Frequently Asked Questions

What is the IUPAC name of 2-(N-methylsulfonyl-4-nitroanilino)ethyl carbamate?
The IUPAC name of 2-(N-methylsulfonyl-4-nitroanilino)ethyl carbamate (CID 175109700) is 2-(N-methylsulfonyl-4-nitroanilino)ethyl carbamate.
What is the SMILES notation for 2-(N-methylsulfonyl-4-nitroanilino)ethyl carbamate?
The canonical SMILES for 2-(N-methylsulfonyl-4-nitroanilino)ethyl carbamate is CS(=O)(=O)N(CCOC(N)=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-(N-methylsulfonyl-4-nitroanilino)ethyl carbamate?
The InChIKey is ICOVGQNXMMKIIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O6S/c1-20(17,18)12(6-7-19-10(11)14)8-2-4-9(5-3-8)13(15)16/h2-5H,6-7H2,1H3,(H2,11,14).
What are the key properties of 2-(N-methylsulfonyl-4-nitroanilino)ethyl carbamate?
2-(N-methylsulfonyl-4-nitroanilino)ethyl carbamate has a molecular weight of 303.30 g/mol, XLogP of 0.46, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-methylsulfonyl-4-nitroanilino)ethyl carbamate is sourced from PubChem (CID 175109700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).