(2R)-N-[3-(azepan-1-ylsulfonyl)phenyl]-5-chloro-2,3-dihydro-1-benzofuran-2-carboxamide

C21H23ClN2O4S — CID 26692549

IUPAC(2R)-N-[3-(azepan-1-ylsulfonyl)phenyl]-5-chloro-2,3-dihydro-1-benzofuran-2-carboxamide
SMILESO=C(Nc1cccc(S(=O)(=O)N2CCCCCC2)c1)[C@H]1Cc2cc(Cl)ccc2O1
InChIInChI=1S/C21H23ClN2O4S/c22-16-8-9-19-15(12-16)13-20(28-19)21(25)23-17-6-5-7-18(14-17)29(26,27)24-10-3-1-2-4-11-24/h5-9,12,14,20H,1-4,10-11,13H2,(H,23,25)/t20-/m1/s1
InChIKeySDGVETILZDMCFJ-HXUWFJFHSA-N
MW434.95 g/mol
LogP3.85
Rot. Bonds4

About (2R)-N-[3-(azepan-1-ylsulfonyl)phenyl]-5-chloro-2,3-dihydro-1-benzofuran-2-carboxamide

(2R)-N-[3-(azepan-1-ylsulfonyl)phenyl]-5-chloro-2,3-dihydro-1-benzofuran-2-carboxamide (PubChem CID 26692549) has the molecular formula C21H23ClN2O4S and a molecular weight of 434.95 g/mol. Its IUPAC name is (2R)-N-[3-(azepan-1-ylsulfonyl)phenyl]-5-chloro-2,3-dihydro-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name(2R)-N-[3-(azepan-1-ylsulfonyl)phenyl]-5-chloro-2,3-dihydro-1-benzofuran-2-carboxamide
PubChem CID26692549
Molecular FormulaC21H23ClN2O4S
Molecular Weight434.95 g/mol
Exact Mass434.11
IUPAC Name(2R)-N-[3-(azepan-1-ylsulfonyl)phenyl]-5-chloro-2,3-dihydro-1-benzofuran-2-carboxamide
SMILESO=C(Nc1cccc(S(=O)(=O)N2CCCCCC2)c1)[C@H]1Cc2cc(Cl)ccc2O1
InChIInChI=1S/C21H23ClN2O4S/c22-16-8-9-19-15(12-16)13-20(28-19)21(25)23-17-6-5-7-18(14-17)29(26,27)24-10-3-1-2-4-11-24/h5-9,12,14,20H,1-4,10-11,13H2,(H,23,25)/t20-/m1/s1
InChIKeySDGVETILZDMCFJ-HXUWFJFHSA-N
XLogP3.85
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.95
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-chloro-N-(3-chlorophenyl)-2,3-dihydro-1-benzofuran-2-carboxamide
CID 18089364
5-chloro-N-[3-(piperidin-1-ylmethyl)phenyl]-2,3-dihydro-1-benzofuran-2-carboxamide
CID 55654534
5-chloro-N-[3-(furan-2-ylmethylsulfamoyl)phenyl]-2,3-dihydro-1-benzofuran-2-carboxamide
CID 24639720
5-chloro-N'-(3-morpholin-4-ylsulfonylbenzoyl)-2,3-dihydro-1-benzofuran-2-carbohydrazide
CID 24513762
(2R)-5-chloro-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2,3-dihydro-1-benzofuran-2-carboxamide
CID 9207440
5-chloro-N-[3-(morpholine-4-carbonyl)phenyl]-2,3-dihydro-1-benzofuran-2-carboxamide
CID 55749037
5-chloro-N-(2-piperidin-1-ylphenyl)-2,3-dihydro-1-benzofuran-2-carboxamide
CID 46616235
(2R)-N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-2,3-dihydro-1-benzofuran-2-carboxamide
CID 26690500
4-[(3-piperidin-1-ylsulfonylphenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 120672164
5-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,3-dihydro-1-benzofuran-2-carboxamide
CID 46652079
(2R)-5-chloro-N-cycloheptyl-2,3-dihydro-1-benzofuran-2-carboxamide
CID 8006571
5-chloro-N-[4-(ethylsulfonylamino)phenyl]-2,3-dihydro-1-benzofuran-2-carboxamide
CID 55960335

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[3-(azepan-1-ylsulfonyl)phenyl]-5-chloro-2,3-dihydro-1-benzofuran-2-carboxamide?
The IUPAC name of (2R)-N-[3-(azepan-1-ylsulfonyl)phenyl]-5-chloro-2,3-dihydro-1-benzofuran-2-carboxamide (CID 26692549) is (2R)-N-[3-(azepan-1-ylsulfonyl)phenyl]-5-chloro-2,3-dihydro-1-benzofuran-2-carboxamide.
What is the SMILES notation for (2R)-N-[3-(azepan-1-ylsulfonyl)phenyl]-5-chloro-2,3-dihydro-1-benzofuran-2-carboxamide?
The canonical SMILES for (2R)-N-[3-(azepan-1-ylsulfonyl)phenyl]-5-chloro-2,3-dihydro-1-benzofuran-2-carboxamide is O=C(Nc1cccc(S(=O)(=O)N2CCCCCC2)c1)[C@H]1Cc2cc(Cl)ccc2O1.
What is the InChIKey of (2R)-N-[3-(azepan-1-ylsulfonyl)phenyl]-5-chloro-2,3-dihydro-1-benzofuran-2-carboxamide?
The InChIKey is SDGVETILZDMCFJ-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H23ClN2O4S/c22-16-8-9-19-15(12-16)13-20(28-19)21(25)23-17-6-5-7-18(14-17)29(26,27)24-10-3-1-2-4-11-24/h5-9,12,14,20H,1-4,10-11,13H2,(H,23,25)/t20-/m1/s1.
What are the key properties of (2R)-N-[3-(azepan-1-ylsulfonyl)phenyl]-5-chloro-2,3-dihydro-1-benzofuran-2-carboxamide?
(2R)-N-[3-(azepan-1-ylsulfonyl)phenyl]-5-chloro-2,3-dihydro-1-benzofuran-2-carboxamide has a molecular weight of 434.95 g/mol, XLogP of 3.85, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[3-(azepan-1-ylsulfonyl)phenyl]-5-chloro-2,3-dihydro-1-benzofuran-2-carboxamide is sourced from PubChem (CID 26692549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).