3-(benzenesulfonyl)-N-[[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]propanamide

C20H23NO4S — CID 97206326

IUPAC3-(benzenesulfonyl)-N-[[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]propanamide
SMILESO=C(CCS(=O)(=O)c1ccccc1)NC[C@@H]1CCOc2ccccc2C1
InChIInChI=1S/C20H23NO4S/c22-20(11-13-26(23,24)18-7-2-1-3-8-18)21-15-16-10-12-25-19-9-5-4-6-17(19)14-16/h1-9,16H,10-15H2,(H,21,22)/t16-/m1/s1
InChIKeyJPPDBKRFCZVBIR-MRXNPFEDSA-N
MW373.47 g/mol
LogP2.61
Rot. Bonds6

About 3-(benzenesulfonyl)-N-[[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]propanamide

3-(benzenesulfonyl)-N-[[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]propanamide (PubChem CID 97206326) has the molecular formula C20H23NO4S and a molecular weight of 373.47 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-N-[[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]propanamide.

Molecular Properties

Compound Name3-(benzenesulfonyl)-N-[[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]propanamide
PubChem CID97206326
Molecular FormulaC20H23NO4S
Molecular Weight373.47 g/mol
Exact Mass373.13
IUPAC Name3-(benzenesulfonyl)-N-[[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]propanamide
SMILESO=C(CCS(=O)(=O)c1ccccc1)NC[C@@H]1CCOc2ccccc2C1
InChIInChI=1S/C20H23NO4S/c22-20(11-13-26(23,24)18-7-2-1-3-8-18)21-15-16-10-12-25-19-9-5-4-6-17(19)14-16/h1-9,16H,10-15H2,(H,21,22)/t16-/m1/s1
InChIKeyJPPDBKRFCZVBIR-MRXNPFEDSA-N
XLogP2.61
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.47
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]-3-(tetrazol-1-yl)propanamide
CID 97190743
3-(4-chloropyrazol-1-yl)-N-[[(4R)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]propanamide
CID 97205261
3-(2-oxoazepan-1-yl)-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)propanamide
CID 72891820
2-(4,5-dimethylimidazol-1-yl)-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)acetamide
CID 72909617
2-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]acetamide
CID 125163939
2-(3-methyl-1,2-oxazol-5-yl)-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)acetamide
CID 72901594
7-methyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 74236452
1-methyl-6-oxo-N-[[(4R)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]pyridazine-3-carboxamide
CID 125169038
3,5-dimethyl-4-[[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methylcarbamoyl]-1H-pyrrole-2-carboxylic acid
CID 125155736
N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-1H-indole-6-carboxamide
CID 74242329
N-(3,4-dihydro-2H-chromen-3-ylmethyl)-3-ethylsulfanylpropanamide
CID 72920738
3-(4-chlorophenyl)sulfonyl-N-(3,4-dihydro-2H-chromen-4-yl)propanamide
CID 18193013

Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonyl)-N-[[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]propanamide?
The IUPAC name of 3-(benzenesulfonyl)-N-[[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]propanamide (CID 97206326) is 3-(benzenesulfonyl)-N-[[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]propanamide.
What is the SMILES notation for 3-(benzenesulfonyl)-N-[[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]propanamide?
The canonical SMILES for 3-(benzenesulfonyl)-N-[[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]propanamide is O=C(CCS(=O)(=O)c1ccccc1)NC[C@@H]1CCOc2ccccc2C1.
What is the InChIKey of 3-(benzenesulfonyl)-N-[[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]propanamide?
The InChIKey is JPPDBKRFCZVBIR-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H23NO4S/c22-20(11-13-26(23,24)18-7-2-1-3-8-18)21-15-16-10-12-25-19-9-5-4-6-17(19)14-16/h1-9,16H,10-15H2,(H,21,22)/t16-/m1/s1.
What are the key properties of 3-(benzenesulfonyl)-N-[[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]propanamide?
3-(benzenesulfonyl)-N-[[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]propanamide has a molecular weight of 373.47 g/mol, XLogP of 2.61, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)-N-[[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]propanamide is sourced from PubChem (CID 97206326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).