3-(3-bromopropyl)-2-methylbenzenesulfonamide

C10H14BrNO2S — CID 164925582

IUPAC3-(3-bromopropyl)-2-methylbenzenesulfonamide
SMILESCc1c(CCCBr)cccc1S(N)(=O)=O
InChIInChI=1S/C10H14BrNO2S/c1-8-9(5-3-7-11)4-2-6-10(8)15(12,13)14/h2,4,6H,3,5,7H2,1H3,(H2,12,13,14)
InChIKeyLBYWPPCOLCKKDT-UHFFFAOYSA-N
MW292.20 g/mol
LogP1.97
Rot. Bonds4

About 3-(3-bromopropyl)-2-methylbenzenesulfonamide

3-(3-bromopropyl)-2-methylbenzenesulfonamide (PubChem CID 164925582) has the molecular formula C10H14BrNO2S and a molecular weight of 292.20 g/mol. Its IUPAC name is 3-(3-bromopropyl)-2-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-(3-bromopropyl)-2-methylbenzenesulfonamide
PubChem CID164925582
Molecular FormulaC10H14BrNO2S
Molecular Weight292.20 g/mol
Exact Mass290.99
IUPAC Name3-(3-bromopropyl)-2-methylbenzenesulfonamide
SMILESCc1c(CCCBr)cccc1S(N)(=O)=O
InChIInChI=1S/C10H14BrNO2S/c1-8-9(5-3-7-11)4-2-6-10(8)15(12,13)14/h2,4,6H,3,5,7H2,1H3,(H2,12,13,14)
InChIKeyLBYWPPCOLCKKDT-UHFFFAOYSA-N
XLogP1.97
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.20
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-(3-bromopropyl)-2,3-dimethylbenzene
CID 59407640
1-(3-bromopropyl)-3-chloro-2-methylbenzene
CID 59407894
3-(3-amino-4-chlorododecyl)-2-methylbenzenesulfonamide
CID 57359714
2-butan-2-yl-3-butylbenzenesulfonamide
CID 69467490
2-nonylbenzenesulfonamide
CID 70447042
3-dodecyl-2-methylbenzenesulfonic acid
CID 14917352
ethyl 2-(3-bromopropyl)-6-hydroxybenzoate
CID 134642008
1-(3-bromopropyl)-3-ethyl-2-fluorobenzene
CID 166641849
2-(3-bromopropyl)-6-methylbenzenethiol
CID 130787969
3-(2-sulfamoylphenyl)propane-1-sulfonic acid
CID 173385405
2-methyl-3-(methylamino)-N-(2-methyl-3-sulfamoylphenyl)propanamide
CID 79196365
3-(hexylamino)-2-methylbenzenesulfonamide
CID 54866925

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromopropyl)-2-methylbenzenesulfonamide?
The IUPAC name of 3-(3-bromopropyl)-2-methylbenzenesulfonamide (CID 164925582) is 3-(3-bromopropyl)-2-methylbenzenesulfonamide.
What is the SMILES notation for 3-(3-bromopropyl)-2-methylbenzenesulfonamide?
The canonical SMILES for 3-(3-bromopropyl)-2-methylbenzenesulfonamide is Cc1c(CCCBr)cccc1S(N)(=O)=O.
What is the InChIKey of 3-(3-bromopropyl)-2-methylbenzenesulfonamide?
The InChIKey is LBYWPPCOLCKKDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14BrNO2S/c1-8-9(5-3-7-11)4-2-6-10(8)15(12,13)14/h2,4,6H,3,5,7H2,1H3,(H2,12,13,14).
What are the key properties of 3-(3-bromopropyl)-2-methylbenzenesulfonamide?
3-(3-bromopropyl)-2-methylbenzenesulfonamide has a molecular weight of 292.20 g/mol, XLogP of 1.97, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromopropyl)-2-methylbenzenesulfonamide is sourced from PubChem (CID 164925582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).