5-chloro-N-(1-methylpiperidin-4-yl)-N-phenyl-2,3-dihydro-1-benzofuran-7-sulfonamide

C20H23ClN2O3S — CID 86807357

IUPAC5-chloro-N-(1-methylpiperidin-4-yl)-N-phenyl-2,3-dihydro-1-benzofuran-7-sulfonamide
SMILESCN1CCC(N(c2ccccc2)S(=O)(=O)c2cc(Cl)cc3c2OCC3)CC1
InChIInChI=1S/C20H23ClN2O3S/c1-22-10-7-18(8-11-22)23(17-5-3-2-4-6-17)27(24,25)19-14-16(21)13-15-9-12-26-20(15)19/h2-6,13-14,18H,7-12H2,1H3
InChIKeyPJXMWHDROYUNSF-UHFFFAOYSA-N
MW406.94 g/mol
LogP3.56
Rot. Bonds4

About 5-chloro-N-(1-methylpiperidin-4-yl)-N-phenyl-2,3-dihydro-1-benzofuran-7-sulfonamide

5-chloro-N-(1-methylpiperidin-4-yl)-N-phenyl-2,3-dihydro-1-benzofuran-7-sulfonamide (PubChem CID 86807357) has the molecular formula C20H23ClN2O3S and a molecular weight of 406.94 g/mol. Its IUPAC name is 5-chloro-N-(1-methylpiperidin-4-yl)-N-phenyl-2,3-dihydro-1-benzofuran-7-sulfonamide.

Molecular Properties

Compound Name5-chloro-N-(1-methylpiperidin-4-yl)-N-phenyl-2,3-dihydro-1-benzofuran-7-sulfonamide
PubChem CID86807357
Molecular FormulaC20H23ClN2O3S
Molecular Weight406.94 g/mol
Exact Mass406.11
IUPAC Name5-chloro-N-(1-methylpiperidin-4-yl)-N-phenyl-2,3-dihydro-1-benzofuran-7-sulfonamide
SMILESCN1CCC(N(c2ccccc2)S(=O)(=O)c2cc(Cl)cc3c2OCC3)CC1
InChIInChI=1S/C20H23ClN2O3S/c1-22-10-7-18(8-11-22)23(17-5-3-2-4-6-17)27(24,25)19-14-16(21)13-15-9-12-26-20(15)19/h2-6,13-14,18H,7-12H2,1H3
InChIKeyPJXMWHDROYUNSF-UHFFFAOYSA-N
XLogP3.56
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.94
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-(1-methylpiperidin-4-yl)-N-phenyl-2,3-dihydro-1-benzofuran-7-sulfonamide?
The IUPAC name of 5-chloro-N-(1-methylpiperidin-4-yl)-N-phenyl-2,3-dihydro-1-benzofuran-7-sulfonamide (CID 86807357) is 5-chloro-N-(1-methylpiperidin-4-yl)-N-phenyl-2,3-dihydro-1-benzofuran-7-sulfonamide.
What is the SMILES notation for 5-chloro-N-(1-methylpiperidin-4-yl)-N-phenyl-2,3-dihydro-1-benzofuran-7-sulfonamide?
The canonical SMILES for 5-chloro-N-(1-methylpiperidin-4-yl)-N-phenyl-2,3-dihydro-1-benzofuran-7-sulfonamide is CN1CCC(N(c2ccccc2)S(=O)(=O)c2cc(Cl)cc3c2OCC3)CC1.
What is the InChIKey of 5-chloro-N-(1-methylpiperidin-4-yl)-N-phenyl-2,3-dihydro-1-benzofuran-7-sulfonamide?
The InChIKey is PJXMWHDROYUNSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN2O3S/c1-22-10-7-18(8-11-22)23(17-5-3-2-4-6-17)27(24,25)19-14-16(21)13-15-9-12-26-20(15)19/h2-6,13-14,18H,7-12H2,1H3.
What are the key properties of 5-chloro-N-(1-methylpiperidin-4-yl)-N-phenyl-2,3-dihydro-1-benzofuran-7-sulfonamide?
5-chloro-N-(1-methylpiperidin-4-yl)-N-phenyl-2,3-dihydro-1-benzofuran-7-sulfonamide has a molecular weight of 406.94 g/mol, XLogP of 3.56, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-(1-methylpiperidin-4-yl)-N-phenyl-2,3-dihydro-1-benzofuran-7-sulfonamide is sourced from PubChem (CID 86807357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).