5-bromo-N-(piperidin-3-ylmethyl)-2,3-dihydro-1-benzofuran-7-sulfonamide

C14H19BrN2O3S — CID 120707862

IUPAC5-bromo-N-(piperidin-3-ylmethyl)-2,3-dihydro-1-benzofuran-7-sulfonamide
SMILESO=S(=O)(NCC1CCCNC1)c1cc(Br)cc2c1OCC2
InChIInChI=1S/C14H19BrN2O3S/c15-12-6-11-3-5-20-14(11)13(7-12)21(18,19)17-9-10-2-1-4-16-8-10/h6-7,10,16-17H,1-5,8-9H2
InChIKeyCZZZCENXXLXKQH-UHFFFAOYSA-N
MW375.29 g/mol
LogP1.66
Rot. Bonds4

About 5-bromo-N-(piperidin-3-ylmethyl)-2,3-dihydro-1-benzofuran-7-sulfonamide

5-bromo-N-(piperidin-3-ylmethyl)-2,3-dihydro-1-benzofuran-7-sulfonamide (PubChem CID 120707862) has the molecular formula C14H19BrN2O3S and a molecular weight of 375.29 g/mol. Its IUPAC name is 5-bromo-N-(piperidin-3-ylmethyl)-2,3-dihydro-1-benzofuran-7-sulfonamide.

Molecular Properties

Compound Name5-bromo-N-(piperidin-3-ylmethyl)-2,3-dihydro-1-benzofuran-7-sulfonamide
PubChem CID120707862
Molecular FormulaC14H19BrN2O3S
Molecular Weight375.29 g/mol
Exact Mass374.03
IUPAC Name5-bromo-N-(piperidin-3-ylmethyl)-2,3-dihydro-1-benzofuran-7-sulfonamide
SMILESO=S(=O)(NCC1CCCNC1)c1cc(Br)cc2c1OCC2
InChIInChI=1S/C14H19BrN2O3S/c15-12-6-11-3-5-20-14(11)13(7-12)21(18,19)17-9-10-2-1-4-16-8-10/h6-7,10,16-17H,1-5,8-9H2
InChIKeyCZZZCENXXLXKQH-UHFFFAOYSA-N
XLogP1.66
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.29
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-bromo-2-chloro-N-[[(3S)-piperidin-3-yl]methyl]benzenesulfonamide
CID 124698506
5-bromo-2-chloro-N-(piperidin-3-ylmethyl)benzenesulfonamide
CID 119968718
5-bromo-N-ethyl-2,3-dihydro-1-benzofuran-7-sulfonamide
CID 75521928
5-bromo-N-(2-methylpiperidin-3-yl)-2,3-dihydro-1-benzofuran-7-sulfonamide;hydrochloride
CID 120726639
3-bromo-5-methyl-N-(piperidin-3-ylmethyl)benzenesulfonamide
CID 120707868
N-[2-(aminomethyl)cyclohexyl]-5-bromo-2,3-dihydro-1-benzofuran-7-sulfonamide
CID 120711177
3-bromo-N-(piperidin-3-ylmethyl)benzenesulfonamide;hydrochloride
CID 119968615
6-methyl-N-(piperidin-3-ylmethyl)-1,3-benzodioxole-5-sulfonamide;hydrochloride
CID 120874714
2-bromo-3-methyl-N-(piperidin-3-ylmethyl)benzenesulfonamide
CID 119968293
4-bromo-5-chloro-2-fluoro-N-(piperidin-3-ylmethyl)benzenesulfonamide;hydrochloride
CID 120707871
4-bromo-2,5-dimethoxy-N-(piperidin-3-ylmethyl)benzenesulfonamide;hydrochloride
CID 120707894
5-bromo-N-[[(3R)-piperidin-3-yl]methyl]thiophene-2-sulfonamide;hydrochloride
CID 166174114

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-(piperidin-3-ylmethyl)-2,3-dihydro-1-benzofuran-7-sulfonamide?
The IUPAC name of 5-bromo-N-(piperidin-3-ylmethyl)-2,3-dihydro-1-benzofuran-7-sulfonamide (CID 120707862) is 5-bromo-N-(piperidin-3-ylmethyl)-2,3-dihydro-1-benzofuran-7-sulfonamide.
What is the SMILES notation for 5-bromo-N-(piperidin-3-ylmethyl)-2,3-dihydro-1-benzofuran-7-sulfonamide?
The canonical SMILES for 5-bromo-N-(piperidin-3-ylmethyl)-2,3-dihydro-1-benzofuran-7-sulfonamide is O=S(=O)(NCC1CCCNC1)c1cc(Br)cc2c1OCC2.
What is the InChIKey of 5-bromo-N-(piperidin-3-ylmethyl)-2,3-dihydro-1-benzofuran-7-sulfonamide?
The InChIKey is CZZZCENXXLXKQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O3S/c15-12-6-11-3-5-20-14(11)13(7-12)21(18,19)17-9-10-2-1-4-16-8-10/h6-7,10,16-17H,1-5,8-9H2.
What are the key properties of 5-bromo-N-(piperidin-3-ylmethyl)-2,3-dihydro-1-benzofuran-7-sulfonamide?
5-bromo-N-(piperidin-3-ylmethyl)-2,3-dihydro-1-benzofuran-7-sulfonamide has a molecular weight of 375.29 g/mol, XLogP of 1.66, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-(piperidin-3-ylmethyl)-2,3-dihydro-1-benzofuran-7-sulfonamide is sourced from PubChem (CID 120707862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).