N-(5-bromo-4-methyl-2-nitrophenyl)-N-methylmethanesulfonamide

C9H11BrN2O4S — CID 163387572

IUPACN-(5-bromo-4-methyl-2-nitrophenyl)-N-methylmethanesulfonamide
SMILESCc1cc([N+](=O)[O-])c(N(C)S(C)(=O)=O)cc1Br
InChIInChI=1S/C9H11BrN2O4S/c1-6-4-9(12(13)14)8(5-7(6)10)11(2)17(3,15)16/h4-5H,1-3H3
InChIKeyKFASWQAFQCVZGX-UHFFFAOYSA-N
MW323.17 g/mol
LogP2.06
Rot. Bonds3

About N-(5-bromo-4-methyl-2-nitrophenyl)-N-methylmethanesulfonamide

N-(5-bromo-4-methyl-2-nitrophenyl)-N-methylmethanesulfonamide (PubChem CID 163387572) has the molecular formula C9H11BrN2O4S and a molecular weight of 323.17 g/mol. Its IUPAC name is N-(5-bromo-4-methyl-2-nitrophenyl)-N-methylmethanesulfonamide.

Molecular Properties

Compound NameN-(5-bromo-4-methyl-2-nitrophenyl)-N-methylmethanesulfonamide
PubChem CID163387572
Molecular FormulaC9H11BrN2O4S
Molecular Weight323.17 g/mol
Exact Mass321.96
IUPAC NameN-(5-bromo-4-methyl-2-nitrophenyl)-N-methylmethanesulfonamide
SMILESCc1cc([N+](=O)[O-])c(N(C)S(C)(=O)=O)cc1Br
InChIInChI=1S/C9H11BrN2O4S/c1-6-4-9(12(13)14)8(5-7(6)10)11(2)17(3,15)16/h4-5H,1-3H3
InChIKeyKFASWQAFQCVZGX-UHFFFAOYSA-N
XLogP2.06
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.17
LogP ≤ 52.06
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

5-bromo-N,N,4-trimethyl-2-nitroaniline
CID 131143954
N-(5-bromo-2-nitrophenyl)-N-methylmethanesulfonamide
CID 134507874
N-methyl-N-(2-nitrophenyl)methanesulfonamide
CID 13314625
5-bromo-4-methyl-2-nitrophenol
CID 82184524
4-bromo-N,N,2-trimethyl-5-nitroaniline
CID 118834303
4,5-dibromo-N,N,2-trimethyl-3-nitroaniline
CID 22712331
1-(5-bromo-4-methyl-2-nitrophenyl)propan-2-one
CID 161312835
N-[5-(cyclopropylmethoxy)-2-nitrophenyl]-N-methylmethanesulfonamide
CID 163387481
methyl 5-bromo-4-methyl-2-nitrobenzoate
CID 131297350
1-(5-bromo-4-methyl-2-nitrophenyl)pyrrolidine
CID 139034981
sodium;5-bromo-4-methyl-2-nitrobenzaldehyde;(E)-2-(5-bromo-4-methyl-2-nitrophenyl)-N,N-dimethylethenamine;periodate
CID 159865598
(E)-2-(2-bromo-3,4-dimethyl-6-nitrophenyl)-N,N-dimethylethenamine
CID 134325904

Frequently Asked Questions

What is the IUPAC name of N-(5-bromo-4-methyl-2-nitrophenyl)-N-methylmethanesulfonamide?
The IUPAC name of N-(5-bromo-4-methyl-2-nitrophenyl)-N-methylmethanesulfonamide (CID 163387572) is N-(5-bromo-4-methyl-2-nitrophenyl)-N-methylmethanesulfonamide.
What is the SMILES notation for N-(5-bromo-4-methyl-2-nitrophenyl)-N-methylmethanesulfonamide?
The canonical SMILES for N-(5-bromo-4-methyl-2-nitrophenyl)-N-methylmethanesulfonamide is Cc1cc([N+](=O)[O-])c(N(C)S(C)(=O)=O)cc1Br.
What is the InChIKey of N-(5-bromo-4-methyl-2-nitrophenyl)-N-methylmethanesulfonamide?
The InChIKey is KFASWQAFQCVZGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrN2O4S/c1-6-4-9(12(13)14)8(5-7(6)10)11(2)17(3,15)16/h4-5H,1-3H3.
What are the key properties of N-(5-bromo-4-methyl-2-nitrophenyl)-N-methylmethanesulfonamide?
N-(5-bromo-4-methyl-2-nitrophenyl)-N-methylmethanesulfonamide has a molecular weight of 323.17 g/mol, XLogP of 2.06, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-bromo-4-methyl-2-nitrophenyl)-N-methylmethanesulfonamide is sourced from PubChem (CID 163387572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).