2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-pyrrolidin-3-ylpropanamide

C16H23N3O5S — CID 119453171

IUPAC2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-pyrrolidin-3-ylpropanamide
SMILESCC(NS(=O)(=O)c1ccc2c(c1)OCCCO2)C(=O)NC1CCNC1
InChIInChI=1S/C16H23N3O5S/c1-11(16(20)18-12-5-6-17-10-12)19-25(21,22)13-3-4-14-15(9-13)24-8-2-7-23-14/h3-4,9,11-12,17,19H,2,5-8,10H2,1H3,(H,18,20)
InChIKeyQQYMJGNYBXDNGW-UHFFFAOYSA-N
MW369.44 g/mol
LogP-0.01
Rot. Bonds5

About 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-pyrrolidin-3-ylpropanamide

2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-pyrrolidin-3-ylpropanamide (PubChem CID 119453171) has the molecular formula C16H23N3O5S and a molecular weight of 369.44 g/mol. Its IUPAC name is 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-pyrrolidin-3-ylpropanamide.

Molecular Properties

Compound Name2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-pyrrolidin-3-ylpropanamide
PubChem CID119453171
Molecular FormulaC16H23N3O5S
Molecular Weight369.44 g/mol
Exact Mass369.14
IUPAC Name2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-pyrrolidin-3-ylpropanamide
SMILESCC(NS(=O)(=O)c1ccc2c(c1)OCCCO2)C(=O)NC1CCNC1
InChIInChI=1S/C16H23N3O5S/c1-11(16(20)18-12-5-6-17-10-12)19-25(21,22)13-3-4-14-15(9-13)24-8-2-7-23-14/h3-4,9,11-12,17,19H,2,5-8,10H2,1H3,(H,18,20)
InChIKeyQQYMJGNYBXDNGW-UHFFFAOYSA-N
XLogP-0.01
TPSA105.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.44
LogP ≤ 5-0.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-(3-methylpiperidin-4-yl)propanamide
CID 120555315
(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-methylpropanamide
CID 51089546
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanoic acid
CID 3963804
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-pyrrolidin-3-ylpropanamide;hydrochloride
CID 119450802
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-3-methyl-N-(4-methylcyclohexyl)butanamide
CID 55341161
N-[1-[3-(methylamino)piperidin-1-yl]-1-oxopropan-2-yl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 119492385
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-[(2R)-2-(ethylamino)propyl]propanamide;hydrochloride
CID 120655290
N-[1-[3-(methylamino)piperidin-1-yl]-1-oxopropan-2-yl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide;hydrochloride
CID 119492384
N-benzyl-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanamide
CID 42909960
(2S)-1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanoyl]pyrrolidine-2-carboxylic acid
CID 119365853
(2S)-N-cyclohexyl-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-methylbutanamide
CID 2101288
(2R)-N-cyclohexyl-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-methylbutanamide
CID 2101289

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-pyrrolidin-3-ylpropanamide?
The IUPAC name of 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-pyrrolidin-3-ylpropanamide (CID 119453171) is 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-pyrrolidin-3-ylpropanamide.
What is the SMILES notation for 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-pyrrolidin-3-ylpropanamide?
The canonical SMILES for 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-pyrrolidin-3-ylpropanamide is CC(NS(=O)(=O)c1ccc2c(c1)OCCCO2)C(=O)NC1CCNC1.
What is the InChIKey of 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-pyrrolidin-3-ylpropanamide?
The InChIKey is QQYMJGNYBXDNGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O5S/c1-11(16(20)18-12-5-6-17-10-12)19-25(21,22)13-3-4-14-15(9-13)24-8-2-7-23-14/h3-4,9,11-12,17,19H,2,5-8,10H2,1H3,(H,18,20).
What are the key properties of 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-pyrrolidin-3-ylpropanamide?
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-pyrrolidin-3-ylpropanamide has a molecular weight of 369.44 g/mol, XLogP of -0.01, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-pyrrolidin-3-ylpropanamide is sourced from PubChem (CID 119453171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).