4-bromo-N,2-dimethyl-N-[(3R)-oxolan-3-yl]benzenesulfonamide

C12H16BrNO3S — CID 99634312

IUPAC4-bromo-N,2-dimethyl-N-[(3R)-oxolan-3-yl]benzenesulfonamide
SMILESCc1cc(Br)ccc1S(=O)(=O)N(C)[C@@H]1CCOC1
InChIInChI=1S/C12H16BrNO3S/c1-9-7-10(13)3-4-12(9)18(15,16)14(2)11-5-6-17-8-11/h3-4,7,11H,5-6,8H2,1-2H3/t11-/m1/s1
InChIKeyIKKYJOAGVLBQOK-LLVKDONJSA-N
MW334.24 g/mol
LogP2.17
Rot. Bonds3

About 4-bromo-N,2-dimethyl-N-[(3R)-oxolan-3-yl]benzenesulfonamide

4-bromo-N,2-dimethyl-N-[(3R)-oxolan-3-yl]benzenesulfonamide (PubChem CID 99634312) has the molecular formula C12H16BrNO3S and a molecular weight of 334.24 g/mol. Its IUPAC name is 4-bromo-N,2-dimethyl-N-[(3R)-oxolan-3-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-bromo-N,2-dimethyl-N-[(3R)-oxolan-3-yl]benzenesulfonamide
PubChem CID99634312
Molecular FormulaC12H16BrNO3S
Molecular Weight334.24 g/mol
Exact Mass333.00
IUPAC Name4-bromo-N,2-dimethyl-N-[(3R)-oxolan-3-yl]benzenesulfonamide
SMILESCc1cc(Br)ccc1S(=O)(=O)N(C)[C@@H]1CCOC1
InChIInChI=1S/C12H16BrNO3S/c1-9-7-10(13)3-4-12(9)18(15,16)14(2)11-5-6-17-8-11/h3-4,7,11H,5-6,8H2,1-2H3/t11-/m1/s1
InChIKeyIKKYJOAGVLBQOK-LLVKDONJSA-N
XLogP2.17
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.24
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N,2-dimethyl-N-[(3R)-oxolan-3-yl]benzenesulfonamide?
The IUPAC name of 4-bromo-N,2-dimethyl-N-[(3R)-oxolan-3-yl]benzenesulfonamide (CID 99634312) is 4-bromo-N,2-dimethyl-N-[(3R)-oxolan-3-yl]benzenesulfonamide.
What is the SMILES notation for 4-bromo-N,2-dimethyl-N-[(3R)-oxolan-3-yl]benzenesulfonamide?
The canonical SMILES for 4-bromo-N,2-dimethyl-N-[(3R)-oxolan-3-yl]benzenesulfonamide is Cc1cc(Br)ccc1S(=O)(=O)N(C)[C@@H]1CCOC1.
What is the InChIKey of 4-bromo-N,2-dimethyl-N-[(3R)-oxolan-3-yl]benzenesulfonamide?
The InChIKey is IKKYJOAGVLBQOK-LLVKDONJSA-N. The full InChI is InChI=1S/C12H16BrNO3S/c1-9-7-10(13)3-4-12(9)18(15,16)14(2)11-5-6-17-8-11/h3-4,7,11H,5-6,8H2,1-2H3/t11-/m1/s1.
What are the key properties of 4-bromo-N,2-dimethyl-N-[(3R)-oxolan-3-yl]benzenesulfonamide?
4-bromo-N,2-dimethyl-N-[(3R)-oxolan-3-yl]benzenesulfonamide has a molecular weight of 334.24 g/mol, XLogP of 2.17, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N,2-dimethyl-N-[(3R)-oxolan-3-yl]benzenesulfonamide is sourced from PubChem (CID 99634312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).