ethyl N-[(4-bromo-3-methylphenyl)sulfonylamino]carbamate

C10H13BrN2O4S — CID 2697001

IUPACethyl N-[(4-bromo-3-methylphenyl)sulfonylamino]carbamate
SMILESCCOC(=O)NNS(=O)(=O)c1ccc(Br)c(C)c1
InChIInChI=1S/C10H13BrN2O4S/c1-3-17-10(14)12-13-18(15,16)8-4-5-9(11)7(2)6-8/h4-6,13H,3H2,1-2H3,(H,12,14)
InChIKeySUCRBEOAUVURCD-UHFFFAOYSA-N
MW337.20 g/mol
LogP1.70
Rot. Bonds4

About ethyl N-[(4-bromo-3-methylphenyl)sulfonylamino]carbamate

ethyl N-[(4-bromo-3-methylphenyl)sulfonylamino]carbamate (PubChem CID 2697001) has the molecular formula C10H13BrN2O4S and a molecular weight of 337.20 g/mol. Its IUPAC name is ethyl N-[(4-bromo-3-methylphenyl)sulfonylamino]carbamate.

Molecular Properties

Compound Nameethyl N-[(4-bromo-3-methylphenyl)sulfonylamino]carbamate
PubChem CID2697001
Molecular FormulaC10H13BrN2O4S
Molecular Weight337.20 g/mol
Exact Mass335.98
IUPAC Nameethyl N-[(4-bromo-3-methylphenyl)sulfonylamino]carbamate
SMILESCCOC(=O)NNS(=O)(=O)c1ccc(Br)c(C)c1
InChIInChI=1S/C10H13BrN2O4S/c1-3-17-10(14)12-13-18(15,16)8-4-5-9(11)7(2)6-8/h4-6,13H,3H2,1-2H3,(H,12,14)
InChIKeySUCRBEOAUVURCD-UHFFFAOYSA-N
XLogP1.70
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.20
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl N-[(3,4-dimethoxyphenyl)sulfonylamino]carbamate
CID 26970116
N'-(4-bromo-3-methylphenyl)sulfonyl-4-chlorobenzohydrazide
CID 8500457
N'-(4-bromo-3-methylphenyl)sulfonyl-2,4-dimethylbenzohydrazide
CID 8504967
ethyl 2-[(4-bromo-3-methylphenyl)sulfonylamino]benzoate
CID 2696978
4-bromo-3-methyl-N-propylbenzenesulfonamide
CID 2439945
ethyl 4-(4-bromo-3-methylphenyl)sulfonylpiperazine-1-carboxylate
CID 26947788
ethyl N-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonylamino]carbamate
CID 18270098
2-[(4-bromo-3-methylphenyl)sulfonylamino]-N-methylacetamide
CID 9302289
N-(2-amino-2-methylpropyl)-4-bromo-3-methylbenzenesulfonamide
CID 115303618
4-bromo-3-methyl-N-(2-methylbutan-2-yl)benzenesulfonamide
CID 7938230
[(4-ethoxy-3-methylphenyl)sulfonylamino]thiourea
CID 65214109
4-bromo-N-[(2S)-2-hydroxypropyl]-3-methylbenzenesulfonamide
CID 51681214

Frequently Asked Questions

What is the IUPAC name of ethyl N-[(4-bromo-3-methylphenyl)sulfonylamino]carbamate?
The IUPAC name of ethyl N-[(4-bromo-3-methylphenyl)sulfonylamino]carbamate (CID 2697001) is ethyl N-[(4-bromo-3-methylphenyl)sulfonylamino]carbamate.
What is the SMILES notation for ethyl N-[(4-bromo-3-methylphenyl)sulfonylamino]carbamate?
The canonical SMILES for ethyl N-[(4-bromo-3-methylphenyl)sulfonylamino]carbamate is CCOC(=O)NNS(=O)(=O)c1ccc(Br)c(C)c1.
What is the InChIKey of ethyl N-[(4-bromo-3-methylphenyl)sulfonylamino]carbamate?
The InChIKey is SUCRBEOAUVURCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrN2O4S/c1-3-17-10(14)12-13-18(15,16)8-4-5-9(11)7(2)6-8/h4-6,13H,3H2,1-2H3,(H,12,14).
What are the key properties of ethyl N-[(4-bromo-3-methylphenyl)sulfonylamino]carbamate?
ethyl N-[(4-bromo-3-methylphenyl)sulfonylamino]carbamate has a molecular weight of 337.20 g/mol, XLogP of 1.70, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[(4-bromo-3-methylphenyl)sulfonylamino]carbamate is sourced from PubChem (CID 2697001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).