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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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).