[4-(1,4-diazepan-1-ylsulfonyl)phenyl]-morpholin-4-ylmethanone;hydrochloride

C16H24ClN3O4S — CID 119963161

IUPAC[4-(1,4-diazepan-1-ylsulfonyl)phenyl]-morpholin-4-ylmethanone;hydrochloride
SMILESCl.O=C(c1ccc(S(=O)(=O)N2CCCNCC2)cc1)N1CCOCC1
InChIInChI=1S/C16H23N3O4S.ClH/c20-16(18-10-12-23-13-11-18)14-2-4-15(5-3-14)24(21,22)19-8-1-6-17-7-9-19;/h2-5,17H,1,6-13H2;1H
InChIKeyPAWWXMKWQRLIJU-UHFFFAOYSA-N
MW389.91 g/mol
LogP0.56
Rot. Bonds3

About [4-(1,4-diazepan-1-ylsulfonyl)phenyl]-morpholin-4-ylmethanone;hydrochloride

[4-(1,4-diazepan-1-ylsulfonyl)phenyl]-morpholin-4-ylmethanone;hydrochloride (PubChem CID 119963161) has the molecular formula C16H24ClN3O4S and a molecular weight of 389.91 g/mol. Its IUPAC name is [4-(1,4-diazepan-1-ylsulfonyl)phenyl]-morpholin-4-ylmethanone;hydrochloride.

Molecular Properties

Compound Name[4-(1,4-diazepan-1-ylsulfonyl)phenyl]-morpholin-4-ylmethanone;hydrochloride
PubChem CID119963161
Molecular FormulaC16H24ClN3O4S
Molecular Weight389.91 g/mol
Exact Mass389.12
IUPAC Name[4-(1,4-diazepan-1-ylsulfonyl)phenyl]-morpholin-4-ylmethanone;hydrochloride
SMILESCl.O=C(c1ccc(S(=O)(=O)N2CCCNCC2)cc1)N1CCOCC1
InChIInChI=1S/C16H23N3O4S.ClH/c20-16(18-10-12-23-13-11-18)14-2-4-15(5-3-14)24(21,22)19-8-1-6-17-7-9-19;/h2-5,17H,1,6-13H2;1H
InChIKeyPAWWXMKWQRLIJU-UHFFFAOYSA-N
XLogP0.56
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.91
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3-morpholin-4-ylsulfonylphenyl)-piperazin-1-ylmethanone;hydrochloride
CID 119402219
[4-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]-morpholin-4-ylmethanone
CID 40791712
[4-(azepan-1-ylsulfonyl)phenyl]-pyrrolidin-1-ylmethanone
CID 2444296
piperidin-1-yl-(4-pyrrolidin-1-ylsulfonylphenyl)methanone
CID 799715
(3-piperazin-1-ylpyrrolidin-1-yl)-(4-pyrrolidin-1-ylsulfonylphenyl)methanone;hydrochloride
CID 120995898
4,12-bis-(4-methylphenyl)sulfonyl-1-oxa-4,8,12-triazacyclotetradecane
CID 10839404
(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)-(4-morpholin-4-ylsulfonylphenyl)methanone
CID 126851675
(4-methylsulfonylphenyl)-piperazin-1-ylmethanone;hydrochloride
CID 119403609
[4-[4-(methylaminomethyl)piperidin-1-yl]sulfonylphenyl]-morpholin-4-ylmethanone;hydrochloride
CID 119978011
[(2R,6R)-2,6-dimethylmorpholin-4-yl]-(4-morpholin-4-ylsulfonylphenyl)methanone
CID 2332587
4-(morpholine-4-carbonyl)-N-piperidin-4-ylbenzenesulfonamide;hydrochloride
CID 119960379
4-(1,4-diazepane-1-carbonyl)-N-propan-2-ylbenzenesulfonamide;hydrochloride
CID 119417843

Frequently Asked Questions

What is the IUPAC name of [4-(1,4-diazepan-1-ylsulfonyl)phenyl]-morpholin-4-ylmethanone;hydrochloride?
The IUPAC name of [4-(1,4-diazepan-1-ylsulfonyl)phenyl]-morpholin-4-ylmethanone;hydrochloride (CID 119963161) is [4-(1,4-diazepan-1-ylsulfonyl)phenyl]-morpholin-4-ylmethanone;hydrochloride.
What is the SMILES notation for [4-(1,4-diazepan-1-ylsulfonyl)phenyl]-morpholin-4-ylmethanone;hydrochloride?
The canonical SMILES for [4-(1,4-diazepan-1-ylsulfonyl)phenyl]-morpholin-4-ylmethanone;hydrochloride is Cl.O=C(c1ccc(S(=O)(=O)N2CCCNCC2)cc1)N1CCOCC1.
What is the InChIKey of [4-(1,4-diazepan-1-ylsulfonyl)phenyl]-morpholin-4-ylmethanone;hydrochloride?
The InChIKey is PAWWXMKWQRLIJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O4S.ClH/c20-16(18-10-12-23-13-11-18)14-2-4-15(5-3-14)24(21,22)19-8-1-6-17-7-9-19;/h2-5,17H,1,6-13H2;1H.
What are the key properties of [4-(1,4-diazepan-1-ylsulfonyl)phenyl]-morpholin-4-ylmethanone;hydrochloride?
[4-(1,4-diazepan-1-ylsulfonyl)phenyl]-morpholin-4-ylmethanone;hydrochloride has a molecular weight of 389.91 g/mol, XLogP of 0.56, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,4-diazepan-1-ylsulfonyl)phenyl]-morpholin-4-ylmethanone;hydrochloride is sourced from PubChem (CID 119963161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).