4-bromo-3-methyl-N-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)benzenesulfonamide

C15H16BrNO3S — CID 60734219

IUPAC4-bromo-3-methyl-N-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)benzenesulfonamide
SMILESCc1cc(S(=O)(=O)NC2CCCc3occc32)ccc1Br
InChIInChI=1S/C15H16BrNO3S/c1-10-9-11(5-6-13(10)16)21(18,19)17-14-3-2-4-15-12(14)7-8-20-15/h5-9,14,17H,2-4H2,1H3
InChIKeyMUPSUCTVLVBVEH-UHFFFAOYSA-N
MW370.27 g/mol
LogP3.71
Rot. Bonds3

About 4-bromo-3-methyl-N-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)benzenesulfonamide

4-bromo-3-methyl-N-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)benzenesulfonamide (PubChem CID 60734219) has the molecular formula C15H16BrNO3S and a molecular weight of 370.27 g/mol. Its IUPAC name is 4-bromo-3-methyl-N-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-bromo-3-methyl-N-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)benzenesulfonamide
PubChem CID60734219
Molecular FormulaC15H16BrNO3S
Molecular Weight370.27 g/mol
Exact Mass369.00
IUPAC Name4-bromo-3-methyl-N-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)benzenesulfonamide
SMILESCc1cc(S(=O)(=O)NC2CCCc3occc32)ccc1Br
InChIInChI=1S/C15H16BrNO3S/c1-10-9-11(5-6-13(10)16)21(18,19)17-14-3-2-4-15-12(14)7-8-20-15/h5-9,14,17H,2-4H2,1H3
InChIKeyMUPSUCTVLVBVEH-UHFFFAOYSA-N
XLogP3.71
TPSA59.31 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.27
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-methyl-N-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)benzenesulfonamide?
The IUPAC name of 4-bromo-3-methyl-N-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)benzenesulfonamide (CID 60734219) is 4-bromo-3-methyl-N-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)benzenesulfonamide.
What is the SMILES notation for 4-bromo-3-methyl-N-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)benzenesulfonamide?
The canonical SMILES for 4-bromo-3-methyl-N-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)benzenesulfonamide is Cc1cc(S(=O)(=O)NC2CCCc3occc32)ccc1Br.
What is the InChIKey of 4-bromo-3-methyl-N-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)benzenesulfonamide?
The InChIKey is MUPSUCTVLVBVEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrNO3S/c1-10-9-11(5-6-13(10)16)21(18,19)17-14-3-2-4-15-12(14)7-8-20-15/h5-9,14,17H,2-4H2,1H3.
What are the key properties of 4-bromo-3-methyl-N-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)benzenesulfonamide?
4-bromo-3-methyl-N-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)benzenesulfonamide has a molecular weight of 370.27 g/mol, XLogP of 3.71, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-methyl-N-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)benzenesulfonamide is sourced from PubChem (CID 60734219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).