N-[(2S)-6-methylheptan-2-yl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide

C17H27NO4S — CID 29431829

IUPACN-[(2S)-6-methylheptan-2-yl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
SMILESCC(C)CCC[C@H](C)NS(=O)(=O)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C17H27NO4S/c1-13(2)6-4-7-14(3)18-23(19,20)15-8-9-16-17(12-15)22-11-5-10-21-16/h8-9,12-14,18H,4-7,10-11H2,1-3H3/t14-/m0/s1
InChIKeyOUROATKSTNTIIZ-AWEZNQCLSA-N
MW341.47 g/mol
LogP3.34
Rot. Bonds7

About N-[(2S)-6-methylheptan-2-yl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide

N-[(2S)-6-methylheptan-2-yl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide (PubChem CID 29431829) has the molecular formula C17H27NO4S and a molecular weight of 341.47 g/mol. Its IUPAC name is N-[(2S)-6-methylheptan-2-yl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide.

Molecular Properties

Compound NameN-[(2S)-6-methylheptan-2-yl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
PubChem CID29431829
Molecular FormulaC17H27NO4S
Molecular Weight341.47 g/mol
Exact Mass341.17
IUPAC NameN-[(2S)-6-methylheptan-2-yl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
SMILESCC(C)CCC[C@H](C)NS(=O)(=O)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C17H27NO4S/c1-13(2)6-4-7-14(3)18-23(19,20)15-8-9-16-17(12-15)22-11-5-10-21-16/h8-9,12-14,18H,4-7,10-11H2,1-3H3/t14-/m0/s1
InChIKeyOUROATKSTNTIIZ-AWEZNQCLSA-N
XLogP3.34
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.47
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[(2S)-6-methylheptan-2-yl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide with MolForge

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Related Compounds

N-[(2R)-4-(dimethylamino)butan-2-yl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 95637328
N-(4-hydroxybutan-2-yl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 115477966
(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-methylpropanamide
CID 51089546
N-(1-hydroxy-3-methylbutan-2-yl)-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 79247471
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanoic acid
CID 3963804
(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-3-methylbutanoate
CID 7127753
N-(1-hydroxy-4-methylpentan-3-yl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 103836253
N-(2-amino-1-cyclopropylethyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide;hydrochloride
CID 119986897
N-(4-hydroxy-2-methylbutyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 66109301
(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylbutanamide
CID 35808455
N-[(2S)-1-pyrazol-1-ylpropan-2-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 94023228
N-butan-2-yl-2,3-dihydro-1-benzofuran-5-sulfonamide
CID 60647656

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-6-methylheptan-2-yl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide?
The IUPAC name of N-[(2S)-6-methylheptan-2-yl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide (CID 29431829) is N-[(2S)-6-methylheptan-2-yl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide.
What is the SMILES notation for N-[(2S)-6-methylheptan-2-yl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide?
The canonical SMILES for N-[(2S)-6-methylheptan-2-yl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide is CC(C)CCC[C@H](C)NS(=O)(=O)c1ccc2c(c1)OCCCO2.
What is the InChIKey of N-[(2S)-6-methylheptan-2-yl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide?
The InChIKey is OUROATKSTNTIIZ-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H27NO4S/c1-13(2)6-4-7-14(3)18-23(19,20)15-8-9-16-17(12-15)22-11-5-10-21-16/h8-9,12-14,18H,4-7,10-11H2,1-3H3/t14-/m0/s1.
What are the key properties of N-[(2S)-6-methylheptan-2-yl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide?
N-[(2S)-6-methylheptan-2-yl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide has a molecular weight of 341.47 g/mol, XLogP of 3.34, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-6-methylheptan-2-yl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide is sourced from PubChem (CID 29431829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).