(2R)-N-[2-(cyclohexen-1-yl)ethyl]-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-3-methylbutanamide

C22H32N2O5S — CID 29261526

IUPAC(2R)-N-[2-(cyclohexen-1-yl)ethyl]-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-3-methylbutanamide
SMILESCC(C)[C@@H](NS(=O)(=O)c1ccc2c(c1)OCCCO2)C(=O)NCCC1=CCCCC1
InChIInChI=1S/C22H32N2O5S/c1-16(2)21(22(25)23-12-11-17-7-4-3-5-8-17)24-30(26,27)18-9-10-19-20(15-18)29-14-6-13-28-19/h7,9-10,15-16,21,24H,3-6,8,11-14H2,1-2H3,(H,23,25)/t21-/m1/s1
InChIKeyKGURBJZARYXYNP-OAQYLSRUSA-N
MW436.57 g/mol
LogP3.16
Rot. Bonds8

About (2R)-N-[2-(cyclohexen-1-yl)ethyl]-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-3-methylbutanamide

(2R)-N-[2-(cyclohexen-1-yl)ethyl]-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-3-methylbutanamide (PubChem CID 29261526) has the molecular formula C22H32N2O5S and a molecular weight of 436.57 g/mol. Its IUPAC name is (2R)-N-[2-(cyclohexen-1-yl)ethyl]-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-3-methylbutanamide.

Molecular Properties

Compound Name(2R)-N-[2-(cyclohexen-1-yl)ethyl]-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-3-methylbutanamide
PubChem CID29261526
Molecular FormulaC22H32N2O5S
Molecular Weight436.57 g/mol
Exact Mass436.20
IUPAC Name(2R)-N-[2-(cyclohexen-1-yl)ethyl]-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-3-methylbutanamide
SMILESCC(C)[C@@H](NS(=O)(=O)c1ccc2c(c1)OCCCO2)C(=O)NCCC1=CCCCC1
InChIInChI=1S/C22H32N2O5S/c1-16(2)21(22(25)23-12-11-17-7-4-3-5-8-17)24-30(26,27)18-9-10-19-20(15-18)29-14-6-13-28-19/h7,9-10,15-16,21,24H,3-6,8,11-14H2,1-2H3,(H,23,25)/t21-/m1/s1
InChIKeyKGURBJZARYXYNP-OAQYLSRUSA-N
XLogP3.16
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.57
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(2S)-N-[2-(cyclohexen-1-yl)ethyl]-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanamide
CID 29261446
(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylbutanamide
CID 35808455
(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-3-methylbutanoate
CID 7127753
(2S)-N-[4-(diethylamino)phenyl]-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-3-methylbutanamide
CID 25393006
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-[(4-fluoro-3-methylphenyl)methyl]-3-methylbutanamide
CID 42928569
N-[2-(cyclohexen-1-yl)ethyl]-3-methyl-2-[(4-methylphenyl)sulfonylamino]pentanamide
CID 3637173
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-[(3-fluoro-4-methoxyphenyl)methyl]-3-methylbutanamide
CID 55677687
(2S)-N-[2-(cyclohexen-1-yl)ethyl]-2-[(3,4-dimethoxyphenyl)sulfonylamino]propanamide
CID 40975736
N-(3-chlorophenyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-3-methylbutanamide
CID 55334987
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-3-methyl-N-(1-phenylethyl)butanamide
CID 55334515
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-3-methyl-N-(4-methylcyclohexyl)butanamide
CID 55341161
(2S)-N-(4-acetamidophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-methylbutanamide
CID 41295496

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[2-(cyclohexen-1-yl)ethyl]-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-3-methylbutanamide?
The IUPAC name of (2R)-N-[2-(cyclohexen-1-yl)ethyl]-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-3-methylbutanamide (CID 29261526) is (2R)-N-[2-(cyclohexen-1-yl)ethyl]-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-3-methylbutanamide.
What is the SMILES notation for (2R)-N-[2-(cyclohexen-1-yl)ethyl]-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-3-methylbutanamide?
The canonical SMILES for (2R)-N-[2-(cyclohexen-1-yl)ethyl]-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-3-methylbutanamide is CC(C)[C@@H](NS(=O)(=O)c1ccc2c(c1)OCCCO2)C(=O)NCCC1=CCCCC1.
What is the InChIKey of (2R)-N-[2-(cyclohexen-1-yl)ethyl]-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-3-methylbutanamide?
The InChIKey is KGURBJZARYXYNP-OAQYLSRUSA-N. The full InChI is InChI=1S/C22H32N2O5S/c1-16(2)21(22(25)23-12-11-17-7-4-3-5-8-17)24-30(26,27)18-9-10-19-20(15-18)29-14-6-13-28-19/h7,9-10,15-16,21,24H,3-6,8,11-14H2,1-2H3,(H,23,25)/t21-/m1/s1.
What are the key properties of (2R)-N-[2-(cyclohexen-1-yl)ethyl]-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-3-methylbutanamide?
(2R)-N-[2-(cyclohexen-1-yl)ethyl]-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-3-methylbutanamide has a molecular weight of 436.57 g/mol, XLogP of 3.16, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[2-(cyclohexen-1-yl)ethyl]-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-3-methylbutanamide is sourced from PubChem (CID 29261526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).