3-bromo-N-(2-cyanopropyl)-4-methylbenzenesulfonamide

C11H13BrN2O2S — CID 71979551

IUPAC3-bromo-N-(2-cyanopropyl)-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCC(C)C#N)cc1Br
InChIInChI=1S/C11H13BrN2O2S/c1-8(6-13)7-14-17(15,16)10-4-3-9(2)11(12)5-10/h3-5,8,14H,7H2,1-2H3
InChIKeyARLUPFMDOTVPPR-UHFFFAOYSA-N
MW317.21 g/mol
LogP2.20
Rot. Bonds4

About 3-bromo-N-(2-cyanopropyl)-4-methylbenzenesulfonamide

3-bromo-N-(2-cyanopropyl)-4-methylbenzenesulfonamide (PubChem CID 71979551) has the molecular formula C11H13BrN2O2S and a molecular weight of 317.21 g/mol. Its IUPAC name is 3-bromo-N-(2-cyanopropyl)-4-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-bromo-N-(2-cyanopropyl)-4-methylbenzenesulfonamide
PubChem CID71979551
Molecular FormulaC11H13BrN2O2S
Molecular Weight317.21 g/mol
Exact Mass315.99
IUPAC Name3-bromo-N-(2-cyanopropyl)-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCC(C)C#N)cc1Br
InChIInChI=1S/C11H13BrN2O2S/c1-8(6-13)7-14-17(15,16)10-4-3-9(2)11(12)5-10/h3-5,8,14H,7H2,1-2H3
InChIKeyARLUPFMDOTVPPR-UHFFFAOYSA-N
XLogP2.20
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.21
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(2-cyanopropyl)-4-methylbenzenesulfonamide?
The IUPAC name of 3-bromo-N-(2-cyanopropyl)-4-methylbenzenesulfonamide (CID 71979551) is 3-bromo-N-(2-cyanopropyl)-4-methylbenzenesulfonamide.
What is the SMILES notation for 3-bromo-N-(2-cyanopropyl)-4-methylbenzenesulfonamide?
The canonical SMILES for 3-bromo-N-(2-cyanopropyl)-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)NCC(C)C#N)cc1Br.
What is the InChIKey of 3-bromo-N-(2-cyanopropyl)-4-methylbenzenesulfonamide?
The InChIKey is ARLUPFMDOTVPPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN2O2S/c1-8(6-13)7-14-17(15,16)10-4-3-9(2)11(12)5-10/h3-5,8,14H,7H2,1-2H3.
What are the key properties of 3-bromo-N-(2-cyanopropyl)-4-methylbenzenesulfonamide?
3-bromo-N-(2-cyanopropyl)-4-methylbenzenesulfonamide has a molecular weight of 317.21 g/mol, XLogP of 2.20, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(2-cyanopropyl)-4-methylbenzenesulfonamide is sourced from PubChem (CID 71979551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).