N-(5-bromo-2-nitrophenyl)-N-methylmethanesulfonamide

C8H9BrN2O4S — CID 134507874

IUPACN-(5-bromo-2-nitrophenyl)-N-methylmethanesulfonamide
SMILESCN(c1cc(Br)ccc1[N+](=O)[O-])S(C)(=O)=O
InChIInChI=1S/C8H9BrN2O4S/c1-10(16(2,14)15)8-5-6(9)3-4-7(8)11(12)13/h3-5H,1-2H3
InChIKeyPOCWYSDBVOTPCJ-UHFFFAOYSA-N
MW309.14 g/mol
LogP1.75
Rot. Bonds3

About N-(5-bromo-2-nitrophenyl)-N-methylmethanesulfonamide

N-(5-bromo-2-nitrophenyl)-N-methylmethanesulfonamide (PubChem CID 134507874) has the molecular formula C8H9BrN2O4S and a molecular weight of 309.14 g/mol. Its IUPAC name is N-(5-bromo-2-nitrophenyl)-N-methylmethanesulfonamide.

Molecular Properties

Compound NameN-(5-bromo-2-nitrophenyl)-N-methylmethanesulfonamide
PubChem CID134507874
Molecular FormulaC8H9BrN2O4S
Molecular Weight309.14 g/mol
Exact Mass307.95
IUPAC NameN-(5-bromo-2-nitrophenyl)-N-methylmethanesulfonamide
SMILESCN(c1cc(Br)ccc1[N+](=O)[O-])S(C)(=O)=O
InChIInChI=1S/C8H9BrN2O4S/c1-10(16(2,14)15)8-5-6(9)3-4-7(8)11(12)13/h3-5H,1-2H3
InChIKeyPOCWYSDBVOTPCJ-UHFFFAOYSA-N
XLogP1.75
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.14
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(5-bromo-2-nitrophenyl)-N-methylmethanesulfinamide
CID 142334328
N-(5-bromo-4-methyl-2-nitrophenyl)-N-methylmethanesulfonamide
CID 163387572
N-methyl-N-(2-nitrophenyl)methanesulfonamide
CID 13314625
5-bromo-N-(2-chloroethyl)-N-methyl-2-nitroaniline
CID 90077972
N-[5-(cyclopropylmethoxy)-2-nitrophenyl]-N-methylmethanesulfonamide
CID 163387481
N'-(5-bromo-2-nitrophenyl)-N',2,2-trimethylpropane-1,3-diamine
CID 79660873
(5-bromo-2-nitro-N-propan-2-ylanilino) acetate
CID 57124480
methyl 2-(5-bromo-N-methyl-2-nitroanilino)acetate
CID 65343237
4-(5-bromo-N-methyl-2-nitroanilino)benzonitrile
CID 65341813
tert-butyl (E)-3-[3-[methyl(methylsulfonyl)amino]-4-nitrophenyl]prop-2-enoate
CID 166794224
3-(5-bromo-N-methyl-2-nitroanilino)butanenitrile
CID 65341860
4-(5-bromo-N-methyl-2-nitroanilino)butanoic acid
CID 65341481

Frequently Asked Questions

What is the IUPAC name of N-(5-bromo-2-nitrophenyl)-N-methylmethanesulfonamide?
The IUPAC name of N-(5-bromo-2-nitrophenyl)-N-methylmethanesulfonamide (CID 134507874) is N-(5-bromo-2-nitrophenyl)-N-methylmethanesulfonamide.
What is the SMILES notation for N-(5-bromo-2-nitrophenyl)-N-methylmethanesulfonamide?
The canonical SMILES for N-(5-bromo-2-nitrophenyl)-N-methylmethanesulfonamide is CN(c1cc(Br)ccc1[N+](=O)[O-])S(C)(=O)=O.
What is the InChIKey of N-(5-bromo-2-nitrophenyl)-N-methylmethanesulfonamide?
The InChIKey is POCWYSDBVOTPCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BrN2O4S/c1-10(16(2,14)15)8-5-6(9)3-4-7(8)11(12)13/h3-5H,1-2H3.
What are the key properties of N-(5-bromo-2-nitrophenyl)-N-methylmethanesulfonamide?
N-(5-bromo-2-nitrophenyl)-N-methylmethanesulfonamide has a molecular weight of 309.14 g/mol, XLogP of 1.75, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-bromo-2-nitrophenyl)-N-methylmethanesulfonamide is sourced from PubChem (CID 134507874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).