N-(1-benzofuran-2-ylmethyl)-4-chloro-N-[(3R)-2-oxoazepan-3-yl]benzenesulfonamide

C21H21ClN2O4S — CID 54583681

IUPACN-(1-benzofuran-2-ylmethyl)-4-chloro-N-[(3R)-2-oxoazepan-3-yl]benzenesulfonamide
SMILESO=C1NCCCC[C@H]1N(Cc1cc2ccccc2o1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C21H21ClN2O4S/c22-16-8-10-18(11-9-16)29(26,27)24(19-6-3-4-12-23-21(19)25)14-17-13-15-5-1-2-7-20(15)28-17/h1-2,5,7-11,13,19H,3-4,6,12,14H2,(H,23,25)/t19-/m1/s1
InChIKeyHCZINRNKRXANEE-LJQANCHMSA-N
MW432.93 g/mol
LogP3.95
Rot. Bonds5

About N-(1-benzofuran-2-ylmethyl)-4-chloro-N-[(3R)-2-oxoazepan-3-yl]benzenesulfonamide

N-(1-benzofuran-2-ylmethyl)-4-chloro-N-[(3R)-2-oxoazepan-3-yl]benzenesulfonamide (PubChem CID 54583681) has the molecular formula C21H21ClN2O4S and a molecular weight of 432.93 g/mol. Its IUPAC name is N-(1-benzofuran-2-ylmethyl)-4-chloro-N-[(3R)-2-oxoazepan-3-yl]benzenesulfonamide.

Molecular Properties

Compound NameN-(1-benzofuran-2-ylmethyl)-4-chloro-N-[(3R)-2-oxoazepan-3-yl]benzenesulfonamide
PubChem CID54583681
Molecular FormulaC21H21ClN2O4S
Molecular Weight432.93 g/mol
Exact Mass432.09
IUPAC NameN-(1-benzofuran-2-ylmethyl)-4-chloro-N-[(3R)-2-oxoazepan-3-yl]benzenesulfonamide
SMILESO=C1NCCCC[C@H]1N(Cc1cc2ccccc2o1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C21H21ClN2O4S/c22-16-8-10-18(11-9-16)29(26,27)24(19-6-3-4-12-23-21(19)25)14-17-13-15-5-1-2-7-20(15)28-17/h1-2,5,7-11,13,19H,3-4,6,12,14H2,(H,23,25)/t19-/m1/s1
InChIKeyHCZINRNKRXANEE-LJQANCHMSA-N
XLogP3.95
TPSA79.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.93
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-chloro-N-[(5-methylfuran-2-yl)methyl]-N-[(3R)-2-oxoazepan-3-yl]benzenesulfonamide
CID 54586573
2-(4-Chloro-benzenesulfonylamino)-N-[(4-fluoro-benzylcarbamoyl)-methyl]-N-furan-2-ylmethyl-acetamide
CID 648457
N-(2-chlorobenzyl)-5-(3,5-dimethylpiperidin-1-ylsulfonyl)-3-methylbenzofuran-2-carboxamide
CID 22422464
US10626112, Example 64
CID 122685883
US10626112, Example 63
CID 122685891
US10626112, Example 59
CID 122685944
US10626112, Example 72
CID 122686041
US10626112, Example 69
CID 122695971
US10626112, Example 66
CID 122695972
US10626112, Example 156
CID 122696051
US10626112, Example 67
CID 122696128
5-[benzyl(methyl)sulfamoyl]-2-chloro-N-[2-(dimethylamino)-2-(furan-2-yl)ethyl]benzamide
CID 24542675

Frequently Asked Questions

What is the IUPAC name of N-(1-benzofuran-2-ylmethyl)-4-chloro-N-[(3R)-2-oxoazepan-3-yl]benzenesulfonamide?
The IUPAC name of N-(1-benzofuran-2-ylmethyl)-4-chloro-N-[(3R)-2-oxoazepan-3-yl]benzenesulfonamide (CID 54583681) is N-(1-benzofuran-2-ylmethyl)-4-chloro-N-[(3R)-2-oxoazepan-3-yl]benzenesulfonamide.
What is the SMILES notation for N-(1-benzofuran-2-ylmethyl)-4-chloro-N-[(3R)-2-oxoazepan-3-yl]benzenesulfonamide?
The canonical SMILES for N-(1-benzofuran-2-ylmethyl)-4-chloro-N-[(3R)-2-oxoazepan-3-yl]benzenesulfonamide is O=C1NCCCC[C@H]1N(Cc1cc2ccccc2o1)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of N-(1-benzofuran-2-ylmethyl)-4-chloro-N-[(3R)-2-oxoazepan-3-yl]benzenesulfonamide?
The InChIKey is HCZINRNKRXANEE-LJQANCHMSA-N. The full InChI is InChI=1S/C21H21ClN2O4S/c22-16-8-10-18(11-9-16)29(26,27)24(19-6-3-4-12-23-21(19)25)14-17-13-15-5-1-2-7-20(15)28-17/h1-2,5,7-11,13,19H,3-4,6,12,14H2,(H,23,25)/t19-/m1/s1.
What are the key properties of N-(1-benzofuran-2-ylmethyl)-4-chloro-N-[(3R)-2-oxoazepan-3-yl]benzenesulfonamide?
N-(1-benzofuran-2-ylmethyl)-4-chloro-N-[(3R)-2-oxoazepan-3-yl]benzenesulfonamide has a molecular weight of 432.93 g/mol, XLogP of 3.95, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzofuran-2-ylmethyl)-4-chloro-N-[(3R)-2-oxoazepan-3-yl]benzenesulfonamide is sourced from PubChem (CID 54583681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).