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

C16H24ClN3O5S — CID 119450802

IUPAC3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-pyrrolidin-3-ylpropanamide;hydrochloride
SMILESCl.O=C(CCNS(=O)(=O)c1ccc2c(c1)OCCCO2)NC1CCNC1
InChIInChI=1S/C16H23N3O5S.ClH/c20-16(19-12-4-6-17-11-12)5-7-18-25(21,22)13-2-3-14-15(10-13)24-9-1-8-23-14;/h2-3,10,12,17-18H,1,4-9,11H2,(H,19,20);1H
InChIKeyUCMVCAQRIGHRRZ-UHFFFAOYSA-N
MW405.90 g/mol
LogP0.42
Rot. Bonds6

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

3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-pyrrolidin-3-ylpropanamide;hydrochloride (PubChem CID 119450802) has the molecular formula C16H24ClN3O5S and a molecular weight of 405.90 g/mol. Its IUPAC name is 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-pyrrolidin-3-ylpropanamide;hydrochloride.

Molecular Properties

Compound Name3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-pyrrolidin-3-ylpropanamide;hydrochloride
PubChem CID119450802
Molecular FormulaC16H24ClN3O5S
Molecular Weight405.90 g/mol
Exact Mass405.11
IUPAC Name3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-pyrrolidin-3-ylpropanamide;hydrochloride
SMILESCl.O=C(CCNS(=O)(=O)c1ccc2c(c1)OCCCO2)NC1CCNC1
InChIInChI=1S/C16H23N3O5S.ClH/c20-16(19-12-4-6-17-11-12)5-7-18-25(21,22)13-2-3-14-15(10-13)24-9-1-8-23-14;/h2-3,10,12,17-18H,1,4-9,11H2,(H,19,20);1H
InChIKeyUCMVCAQRIGHRRZ-UHFFFAOYSA-N
XLogP0.42
TPSA105.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.90
LogP ≤ 50.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-pyrrolidin-3-ylpropanamide;hydrochloride with MolForge

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Related Compounds

N-cyclopropyl-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanamide
CID 9165528
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-(2-pyrrolidin-3-ylethyl)propanamide
CID 119534719
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-pyrrolidin-3-ylpropanamide
CID 119453171
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-methyl-N-piperidin-4-ylpropanamide
CID 119442101
N-(1-benzylpyrrolidin-3-yl)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanamide
CID 55378305
N-pyrrolidin-3-yl-3-[[4-(trifluoromethoxy)phenyl]sulfonylamino]propanamide;hydrochloride
CID 119449677
3-[(3,4-dimethoxyphenyl)sulfonylamino]-N-piperidin-3-ylpropanamide
CID 119428153
N-[3-(cyclohexylamino)-3-oxopropyl]-6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)hexanamide
CID 55952589
N-[3-(3-methylpiperazin-1-yl)-3-oxopropyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 119577531
3-(naphthalen-2-ylsulfonylamino)-N-piperidin-4-ylpropanamide
CID 119388771
3-[(4-nitrophenyl)sulfonylamino]-N-piperidin-3-ylpropanamide
CID 119425175
N-[(2S)-1-aminopropan-2-yl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanamide
CID 120507918

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-pyrrolidin-3-ylpropanamide;hydrochloride?
The IUPAC name of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-pyrrolidin-3-ylpropanamide;hydrochloride (CID 119450802) is 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-pyrrolidin-3-ylpropanamide;hydrochloride.
What is the SMILES notation for 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-pyrrolidin-3-ylpropanamide;hydrochloride?
The canonical SMILES for 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-pyrrolidin-3-ylpropanamide;hydrochloride is Cl.O=C(CCNS(=O)(=O)c1ccc2c(c1)OCCCO2)NC1CCNC1.
What is the InChIKey of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-pyrrolidin-3-ylpropanamide;hydrochloride?
The InChIKey is UCMVCAQRIGHRRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O5S.ClH/c20-16(19-12-4-6-17-11-12)5-7-18-25(21,22)13-2-3-14-15(10-13)24-9-1-8-23-14;/h2-3,10,12,17-18H,1,4-9,11H2,(H,19,20);1H.
What are the key properties of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-pyrrolidin-3-ylpropanamide;hydrochloride?
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-pyrrolidin-3-ylpropanamide;hydrochloride has a molecular weight of 405.90 g/mol, XLogP of 0.42, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-pyrrolidin-3-ylpropanamide;hydrochloride is sourced from PubChem (CID 119450802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).