(3S)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-3-methylhexanamide

C16H23NO5S — CID 95595327

IUPAC(3S)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-3-methylhexanamide
SMILESCCC[C@H](C)CC(=O)NS(=O)(=O)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C16H23NO5S/c1-3-5-12(2)10-16(18)17-23(19,20)13-6-7-14-15(11-13)22-9-4-8-21-14/h6-7,11-12H,3-5,8-10H2,1-2H3,(H,17,18)/t12-/m0/s1
InChIKeyNTOGGFHQJPHTSG-LBPRGKRZSA-N
MW341.43 g/mol
LogP2.48
Rot. Bonds6

About (3S)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-3-methylhexanamide

(3S)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-3-methylhexanamide (PubChem CID 95595327) has the molecular formula C16H23NO5S and a molecular weight of 341.43 g/mol. Its IUPAC name is (3S)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-3-methylhexanamide.

Molecular Properties

Compound Name(3S)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-3-methylhexanamide
PubChem CID95595327
Molecular FormulaC16H23NO5S
Molecular Weight341.43 g/mol
Exact Mass341.13
IUPAC Name(3S)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-3-methylhexanamide
SMILESCCC[C@H](C)CC(=O)NS(=O)(=O)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C16H23NO5S/c1-3-5-12(2)10-16(18)17-23(19,20)13-6-7-14-15(11-13)22-9-4-8-21-14/h6-7,11-12H,3-5,8-10H2,1-2H3,(H,17,18)/t12-/m0/s1
InChIKeyNTOGGFHQJPHTSG-LBPRGKRZSA-N
XLogP2.48
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.43
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)pentanamide
CID 75403977
(2S)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-2-prop-2-enoxypropanamide
CID 95270031
N-(4-hydroxy-2-methylbutyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 66109301
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)pentanoic acid
CID 83037168
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanoic acid
CID 3963804
2-[3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl(methyl)amino]-N-propan-2-ylacetamide
CID 8815778
(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-3-methylbutanoate
CID 7127753
(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
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)benzamide
CID 75403568
N-[(2S)-6-methylheptan-2-yl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 29431829
N-[(2R)-4-(dimethylamino)butan-2-yl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 95637328

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-3-methylhexanamide?
The IUPAC name of (3S)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-3-methylhexanamide (CID 95595327) is (3S)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-3-methylhexanamide.
What is the SMILES notation for (3S)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-3-methylhexanamide?
The canonical SMILES for (3S)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-3-methylhexanamide is CCC[C@H](C)CC(=O)NS(=O)(=O)c1ccc2c(c1)OCCCO2.
What is the InChIKey of (3S)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-3-methylhexanamide?
The InChIKey is NTOGGFHQJPHTSG-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H23NO5S/c1-3-5-12(2)10-16(18)17-23(19,20)13-6-7-14-15(11-13)22-9-4-8-21-14/h6-7,11-12H,3-5,8-10H2,1-2H3,(H,17,18)/t12-/m0/s1.
What are the key properties of (3S)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-3-methylhexanamide?
(3S)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-3-methylhexanamide has a molecular weight of 341.43 g/mol, XLogP of 2.48, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-3-methylhexanamide is sourced from PubChem (CID 95595327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).