1-bromo-2-(4-chlorobutan-2-ylsulfonyl)-4-methyl-5-nitrobenzene

C11H13BrClNO4S — CID 114048097

IUPAC1-bromo-2-(4-chlorobutan-2-ylsulfonyl)-4-methyl-5-nitrobenzene
SMILESCc1cc(S(=O)(=O)C(C)CCCl)c(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C11H13BrClNO4S/c1-7-5-11(9(12)6-10(7)14(15)16)19(17,18)8(2)3-4-13/h5-6,8H,3-4H2,1-2H3
InChIKeyMTNKNNUCHSFNSZ-UHFFFAOYSA-N
MW370.65 g/mol
LogP3.46
Rot. Bonds5

About 1-bromo-2-(4-chlorobutan-2-ylsulfonyl)-4-methyl-5-nitrobenzene

1-bromo-2-(4-chlorobutan-2-ylsulfonyl)-4-methyl-5-nitrobenzene (PubChem CID 114048097) has the molecular formula C11H13BrClNO4S and a molecular weight of 370.65 g/mol. Its IUPAC name is 1-bromo-2-(4-chlorobutan-2-ylsulfonyl)-4-methyl-5-nitrobenzene.

Molecular Properties

Compound Name1-bromo-2-(4-chlorobutan-2-ylsulfonyl)-4-methyl-5-nitrobenzene
PubChem CID114048097
Molecular FormulaC11H13BrClNO4S
Molecular Weight370.65 g/mol
Exact Mass368.94
IUPAC Name1-bromo-2-(4-chlorobutan-2-ylsulfonyl)-4-methyl-5-nitrobenzene
SMILESCc1cc(S(=O)(=O)C(C)CCCl)c(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C11H13BrClNO4S/c1-7-5-11(9(12)6-10(7)14(15)16)19(17,18)8(2)3-4-13/h5-6,8H,3-4H2,1-2H3
InChIKeyMTNKNNUCHSFNSZ-UHFFFAOYSA-N
XLogP3.46
TPSA77.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.65
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-chlorobutan-2-ylsulfonyl)-5-methyl-3-nitropyridine
CID 66280939
2-bromo-1-(4-chlorobutan-2-ylsulfonyl)-4-(trifluoromethyl)benzene
CID 113325995
3-(4-chlorobutan-2-ylsulfonyl)-1,2-difluoro-4-nitrobenzene
CID 66136563
4-(2-bromo-5-methyl-4-nitroanilino)-3-methylbutan-1-ol
CID 103269531
2-bromo-5-methyl-N-(3-methylsulfanylbutyl)-4-nitroaniline
CID 114048091
1-(4-chlorobutan-2-ylsulfonyl)-3-fluoro-5-nitrobenzene
CID 66138801
(2-bromo-5-methyl-4-nitrophenyl)methanol
CID 119024875
1-(5-chloro-3-methylpentoxy)-2,4-dimethyl-5-nitrobenzene
CID 114088114
2-(4-chlorobutan-2-ylsulfonyl)-4-nitropyridine
CID 66136115
4-(4-chlorobutan-2-ylsulfonyl)-3-methylpyridine
CID 66139233
3-(2-bromo-5-methyl-4-nitrophenyl)sulfanylbutanoic acid
CID 114048053
1-(bromomethyl)-2,4-dimethyl-5-nitrobenzene
CID 131011181

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-(4-chlorobutan-2-ylsulfonyl)-4-methyl-5-nitrobenzene?
The IUPAC name of 1-bromo-2-(4-chlorobutan-2-ylsulfonyl)-4-methyl-5-nitrobenzene (CID 114048097) is 1-bromo-2-(4-chlorobutan-2-ylsulfonyl)-4-methyl-5-nitrobenzene.
What is the SMILES notation for 1-bromo-2-(4-chlorobutan-2-ylsulfonyl)-4-methyl-5-nitrobenzene?
The canonical SMILES for 1-bromo-2-(4-chlorobutan-2-ylsulfonyl)-4-methyl-5-nitrobenzene is Cc1cc(S(=O)(=O)C(C)CCCl)c(Br)cc1[N+](=O)[O-].
What is the InChIKey of 1-bromo-2-(4-chlorobutan-2-ylsulfonyl)-4-methyl-5-nitrobenzene?
The InChIKey is MTNKNNUCHSFNSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrClNO4S/c1-7-5-11(9(12)6-10(7)14(15)16)19(17,18)8(2)3-4-13/h5-6,8H,3-4H2,1-2H3.
What are the key properties of 1-bromo-2-(4-chlorobutan-2-ylsulfonyl)-4-methyl-5-nitrobenzene?
1-bromo-2-(4-chlorobutan-2-ylsulfonyl)-4-methyl-5-nitrobenzene has a molecular weight of 370.65 g/mol, XLogP of 3.46, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-(4-chlorobutan-2-ylsulfonyl)-4-methyl-5-nitrobenzene is sourced from PubChem (CID 114048097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).