2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylsulfonyl]-N-cyclopentylpropanamide

C18H24ClNO5S — CID 42961455

IUPAC2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylsulfonyl]-N-cyclopentylpropanamide
SMILESCC(C(=O)NC1CCCC1)S(=O)(=O)Cc1cc(Cl)c2c(c1)OCCCO2
InChIInChI=1S/C18H24ClNO5S/c1-12(18(21)20-14-5-2-3-6-14)26(22,23)11-13-9-15(19)17-16(10-13)24-7-4-8-25-17/h9-10,12,14H,2-8,11H2,1H3,(H,20,21)
InChIKeyNLBRSSHPIMWMDL-UHFFFAOYSA-N
MW401.91 g/mol
LogP2.86
Rot. Bonds5

About 2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylsulfonyl]-N-cyclopentylpropanamide

2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylsulfonyl]-N-cyclopentylpropanamide (PubChem CID 42961455) has the molecular formula C18H24ClNO5S and a molecular weight of 401.91 g/mol. Its IUPAC name is 2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylsulfonyl]-N-cyclopentylpropanamide.

Molecular Properties

Compound Name2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylsulfonyl]-N-cyclopentylpropanamide
PubChem CID42961455
Molecular FormulaC18H24ClNO5S
Molecular Weight401.91 g/mol
Exact Mass401.11
IUPAC Name2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylsulfonyl]-N-cyclopentylpropanamide
SMILESCC(C(=O)NC1CCCC1)S(=O)(=O)Cc1cc(Cl)c2c(c1)OCCCO2
InChIInChI=1S/C18H24ClNO5S/c1-12(18(21)20-14-5-2-3-6-14)26(22,23)11-13-9-15(19)17-16(10-13)24-7-4-8-25-17/h9-10,12,14H,2-8,11H2,1H3,(H,20,21)
InChIKeyNLBRSSHPIMWMDL-UHFFFAOYSA-N
XLogP2.86
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.91
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[(7-chloro-1,3-benzodioxol-5-yl)methylsulfonyl]-N-cyclopropylpropanamide
CID 94025476
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-cyclopropylacetamide
CID 27005607
1-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-cyclopentyl-2-methylguanidine;hydroiodide
CID 110991372
2-benzylsulfonyl-N-cycloheptylpropanamide
CID 46589032
(2R)-2-[(2-chloro-4-fluorophenyl)methylsulfonyl]-N-cyclohexylpropanamide
CID 51727076
6-chloro-N-(4-hydroxycyclohexyl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 78810988
[(1R)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetate
CID 27612248
[(1S)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetate
CID 27612252
[(2S)-1-(cycloheptylamino)-1-oxopropan-2-yl] 7-chloro-1,3-benzodioxole-5-carboxylate
CID 8951595
[(2R)-1-(cycloheptylamino)-1-oxopropan-2-yl] 7-chloro-1,3-benzodioxole-5-carboxylate
CID 8951597
2-[(3-chlorophenyl)methylsulfonyl]-N-cyclopropylpropanamide
CID 47206565
N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]cyclopentanamine
CID 43087524

Frequently Asked Questions

What is the IUPAC name of 2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylsulfonyl]-N-cyclopentylpropanamide?
The IUPAC name of 2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylsulfonyl]-N-cyclopentylpropanamide (CID 42961455) is 2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylsulfonyl]-N-cyclopentylpropanamide.
What is the SMILES notation for 2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylsulfonyl]-N-cyclopentylpropanamide?
The canonical SMILES for 2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylsulfonyl]-N-cyclopentylpropanamide is CC(C(=O)NC1CCCC1)S(=O)(=O)Cc1cc(Cl)c2c(c1)OCCCO2.
What is the InChIKey of 2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylsulfonyl]-N-cyclopentylpropanamide?
The InChIKey is NLBRSSHPIMWMDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24ClNO5S/c1-12(18(21)20-14-5-2-3-6-14)26(22,23)11-13-9-15(19)17-16(10-13)24-7-4-8-25-17/h9-10,12,14H,2-8,11H2,1H3,(H,20,21).
What are the key properties of 2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylsulfonyl]-N-cyclopentylpropanamide?
2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylsulfonyl]-N-cyclopentylpropanamide has a molecular weight of 401.91 g/mol, XLogP of 2.86, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylsulfonyl]-N-cyclopentylpropanamide is sourced from PubChem (CID 42961455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).