(2R)-N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-2,3-dihydro-1-benzofuran-2-carboxamide

C22H26N2O4S — CID 26690500

IUPAC(2R)-N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-2,3-dihydro-1-benzofuran-2-carboxamide
SMILESCc1ccc(NC(=O)[C@H]2Cc3ccccc3O2)cc1S(=O)(=O)N1CCCCCC1
InChIInChI=1S/C22H26N2O4S/c1-16-10-11-18(15-21(16)29(26,27)24-12-6-2-3-7-13-24)23-22(25)20-14-17-8-4-5-9-19(17)28-20/h4-5,8-11,15,20H,2-3,6-7,12-14H2,1H3,(H,23,25)/t20-/m1/s1
InChIKeyHRTVLWVVWWQEHU-HXUWFJFHSA-N
MW414.53 g/mol
LogP3.50
Rot. Bonds4

About (2R)-N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-2,3-dihydro-1-benzofuran-2-carboxamide

(2R)-N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-2,3-dihydro-1-benzofuran-2-carboxamide (PubChem CID 26690500) has the molecular formula C22H26N2O4S and a molecular weight of 414.53 g/mol. Its IUPAC name is (2R)-N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-2,3-dihydro-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name(2R)-N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-2,3-dihydro-1-benzofuran-2-carboxamide
PubChem CID26690500
Molecular FormulaC22H26N2O4S
Molecular Weight414.53 g/mol
Exact Mass414.16
IUPAC Name(2R)-N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-2,3-dihydro-1-benzofuran-2-carboxamide
SMILESCc1ccc(NC(=O)[C@H]2Cc3ccccc3O2)cc1S(=O)(=O)N1CCCCCC1
InChIInChI=1S/C22H26N2O4S/c1-16-10-11-18(15-21(16)29(26,27)24-12-6-2-3-7-13-24)23-22(25)20-14-17-8-4-5-9-19(17)28-20/h4-5,8-11,15,20H,2-3,6-7,12-14H2,1H3,(H,23,25)/t20-/m1/s1
InChIKeyHRTVLWVVWWQEHU-HXUWFJFHSA-N
XLogP3.50
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.53
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 41000679
(2S)-N-(4-ethoxy-3-pyrrolidin-1-ylsulfonylphenyl)-2,3-dihydro-1-benzofuran-2-carboxamide
CID 9091567
N-(4-chloro-3-morpholin-4-ylsulfonylphenyl)-2,3-dihydro-1-benzofuran-2-carboxamide
CID 55414019
(2R)-N-[3-(diethylsulfamoyl)-4-methylphenyl]-2,3-dihydro-1-benzofuran-2-carboxamide
CID 26708035
N-(3-hydroxy-4-methylphenyl)-2,3-dihydro-1-benzofuran-2-carboxamide
CID 64794939
1-methyl-N-(4-methyl-3-pyrrolidin-1-ylsulfonylphenyl)piperidine-4-carboxamide
CID 50875261
(3R)-N-(4-chloro-3-piperidin-1-ylsulfonylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 51537533
2-[benzyl(methyl)amino]-N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)acetamide
CID 8901179
(3S)-1-cyclopentyl-N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 41079934
(2S)-N-(4-methoxy-3-sulfamoylphenyl)-2,3-dihydro-1-benzofuran-2-carboxamide
CID 9088486
(2S)-N-(3,4-dichlorophenyl)-2,3-dihydro-1-benzofuran-2-carboxamide
CID 9071678
tert-butyl 4-[[3-(azepan-1-ylsulfonyl)-4-methylphenyl]carbamoyl]piperidine-1-carboxylate
CID 29357036

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-2,3-dihydro-1-benzofuran-2-carboxamide?
The IUPAC name of (2R)-N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-2,3-dihydro-1-benzofuran-2-carboxamide (CID 26690500) is (2R)-N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-2,3-dihydro-1-benzofuran-2-carboxamide.
What is the SMILES notation for (2R)-N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-2,3-dihydro-1-benzofuran-2-carboxamide?
The canonical SMILES for (2R)-N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-2,3-dihydro-1-benzofuran-2-carboxamide is Cc1ccc(NC(=O)[C@H]2Cc3ccccc3O2)cc1S(=O)(=O)N1CCCCCC1.
What is the InChIKey of (2R)-N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-2,3-dihydro-1-benzofuran-2-carboxamide?
The InChIKey is HRTVLWVVWWQEHU-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H26N2O4S/c1-16-10-11-18(15-21(16)29(26,27)24-12-6-2-3-7-13-24)23-22(25)20-14-17-8-4-5-9-19(17)28-20/h4-5,8-11,15,20H,2-3,6-7,12-14H2,1H3,(H,23,25)/t20-/m1/s1.
What are the key properties of (2R)-N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-2,3-dihydro-1-benzofuran-2-carboxamide?
(2R)-N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-2,3-dihydro-1-benzofuran-2-carboxamide has a molecular weight of 414.53 g/mol, XLogP of 3.50, 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)-4-methylphenyl]-2,3-dihydro-1-benzofuran-2-carboxamide is sourced from PubChem (CID 26690500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).