2-bromo-3-(ethylcarbamoyl)-5-nitrobenzenesulfonyl chloride

C9H8BrClN2O5S — CID 65368116

IUPAC2-bromo-3-(ethylcarbamoyl)-5-nitrobenzenesulfonyl chloride
SMILESCCNC(=O)c1cc([N+](=O)[O-])cc(S(=O)(=O)Cl)c1Br
InChIInChI=1S/C9H8BrClN2O5S/c1-2-12-9(14)6-3-5(13(15)16)4-7(8(6)10)19(11,17)18/h3-4H,2H2,1H3,(H,12,14)
InChIKeyXTVSMTRLTCCYRL-UHFFFAOYSA-N
MW371.60 g/mol
LogP2.03
Rot. Bonds4

About 2-bromo-3-(ethylcarbamoyl)-5-nitrobenzenesulfonyl chloride

2-bromo-3-(ethylcarbamoyl)-5-nitrobenzenesulfonyl chloride (PubChem CID 65368116) has the molecular formula C9H8BrClN2O5S and a molecular weight of 371.60 g/mol. Its IUPAC name is 2-bromo-3-(ethylcarbamoyl)-5-nitrobenzenesulfonyl chloride.

Molecular Properties

Compound Name2-bromo-3-(ethylcarbamoyl)-5-nitrobenzenesulfonyl chloride
PubChem CID65368116
Molecular FormulaC9H8BrClN2O5S
Molecular Weight371.60 g/mol
Exact Mass369.90
IUPAC Name2-bromo-3-(ethylcarbamoyl)-5-nitrobenzenesulfonyl chloride
SMILESCCNC(=O)c1cc([N+](=O)[O-])cc(S(=O)(=O)Cl)c1Br
InChIInChI=1S/C9H8BrClN2O5S/c1-2-12-9(14)6-3-5(13(15)16)4-7(8(6)10)19(11,17)18/h3-4H,2H2,1H3,(H,12,14)
InChIKeyXTVSMTRLTCCYRL-UHFFFAOYSA-N
XLogP2.03
TPSA106.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.60
LogP ≤ 52.03
H-Bond Donors ≤ 51
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-bromo-N-butyl-5-nitro-3-sulfamoylbenzamide
CID 65375952
2-fluoro-3-(2-fluoroethylcarbamoyl)-5-nitrobenzenesulfonyl chloride
CID 114267173
N-ethyl-2-(ethylamino)-5-nitrobenzamide
CID 55042507
2-methyl-5-nitro-3-(propan-2-ylcarbamoyl)benzenesulfonyl chloride
CID 65368839
2-[2-(ethylamino)-2-oxoethoxy]-3-fluoro-5-nitrobenzenesulfonyl chloride
CID 82914092
N-butyl-2-chloro-5-nitro-3-sulfamoylbenzamide
CID 65374407
2-bromo-5-fluoro-3-(pentylcarbamoyl)benzenesulfonyl chloride
CID 65368998
2-amino-N-ethyl-4-nitrobenzamide
CID 71534016
methyl 2-bromo-3-(bromomethyl)-5-nitrobenzoate
CID 171023080
2-bromo-N-[2-(ethylsulfamoyl)ethyl]-5-nitrobenzamide
CID 106336133
2-chloro-N-ethyl-4,5-dinitrobenzamide
CID 88924576
2,3-dichloro-N-[3-(ethylamino)-3-oxopropyl]-5-nitrobenzamide
CID 107189376

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-(ethylcarbamoyl)-5-nitrobenzenesulfonyl chloride?
The IUPAC name of 2-bromo-3-(ethylcarbamoyl)-5-nitrobenzenesulfonyl chloride (CID 65368116) is 2-bromo-3-(ethylcarbamoyl)-5-nitrobenzenesulfonyl chloride.
What is the SMILES notation for 2-bromo-3-(ethylcarbamoyl)-5-nitrobenzenesulfonyl chloride?
The canonical SMILES for 2-bromo-3-(ethylcarbamoyl)-5-nitrobenzenesulfonyl chloride is CCNC(=O)c1cc([N+](=O)[O-])cc(S(=O)(=O)Cl)c1Br.
What is the InChIKey of 2-bromo-3-(ethylcarbamoyl)-5-nitrobenzenesulfonyl chloride?
The InChIKey is XTVSMTRLTCCYRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrClN2O5S/c1-2-12-9(14)6-3-5(13(15)16)4-7(8(6)10)19(11,17)18/h3-4H,2H2,1H3,(H,12,14).
What are the key properties of 2-bromo-3-(ethylcarbamoyl)-5-nitrobenzenesulfonyl chloride?
2-bromo-3-(ethylcarbamoyl)-5-nitrobenzenesulfonyl chloride has a molecular weight of 371.60 g/mol, XLogP of 2.03, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-(ethylcarbamoyl)-5-nitrobenzenesulfonyl chloride is sourced from PubChem (CID 65368116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).