1,4-diazepan-1-yl-(2-morpholin-4-ylsulfonylphenyl)methanone

C16H23N3O4S — CID 119417300

IUPAC1,4-diazepan-1-yl-(2-morpholin-4-ylsulfonylphenyl)methanone
SMILESO=C(c1ccccc1S(=O)(=O)N1CCOCC1)N1CCCNCC1
InChIInChI=1S/C16H23N3O4S/c20-16(18-8-3-6-17-7-9-18)14-4-1-2-5-15(14)24(21,22)19-10-12-23-13-11-19/h1-2,4-5,17H,3,6-13H2
InChIKeyASIBXWPLQRSQDY-UHFFFAOYSA-N
MW353.44 g/mol
LogP0.14
Rot. Bonds3

About 1,4-diazepan-1-yl-(2-morpholin-4-ylsulfonylphenyl)methanone

1,4-diazepan-1-yl-(2-morpholin-4-ylsulfonylphenyl)methanone (PubChem CID 119417300) has the molecular formula C16H23N3O4S and a molecular weight of 353.44 g/mol. Its IUPAC name is 1,4-diazepan-1-yl-(2-morpholin-4-ylsulfonylphenyl)methanone.

Molecular Properties

Compound Name1,4-diazepan-1-yl-(2-morpholin-4-ylsulfonylphenyl)methanone
PubChem CID119417300
Molecular FormulaC16H23N3O4S
Molecular Weight353.44 g/mol
Exact Mass353.14
IUPAC Name1,4-diazepan-1-yl-(2-morpholin-4-ylsulfonylphenyl)methanone
SMILESO=C(c1ccccc1S(=O)(=O)N1CCOCC1)N1CCCNCC1
InChIInChI=1S/C16H23N3O4S/c20-16(18-8-3-6-17-7-9-18)14-4-1-2-5-15(14)24(21,22)19-10-12-23-13-11-19/h1-2,4-5,17H,3,6-13H2
InChIKeyASIBXWPLQRSQDY-UHFFFAOYSA-N
XLogP0.14
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.44
LogP ≤ 50.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2-morpholin-4-ylsulfonylphenyl)-piperazin-1-ylmethanone;hydrochloride
CID 119402696
1,4-diazepan-1-yl-(3-morpholin-4-ylsulfonylthiophen-2-yl)methanone;hydrochloride
CID 119414929
(2-chlorophenyl)-(1,4-diazepan-1-yl)methanone
CID 16777333
2-morpholin-4-ylsulfonyl-N-piperidin-3-ylbenzamide;hydrochloride
CID 119427667
4-[[4-(2-morpholin-4-ylsulfonylbenzoyl)piperazin-1-yl]methyl]benzonitrile
CID 55622621
1,4-diazepan-1-yl(naphthalen-1-yl)methanone
CID 18933042
3-fluoro-1-(2-morpholin-4-ylsulfonylbenzoyl)pyrrolidine-3-carboxylic acid
CID 119258727
(2-bromophenyl)-(1,4-diazepan-1-yl)methanone
CID 16771837
2-morpholin-4-ylsulfonylbenzohydrazide
CID 71258107
[4-(1,4-diazepan-1-ylsulfonyl)phenyl]-morpholin-4-ylmethanone;hydrochloride
CID 119963161
piperazin-1-yl-(2-propan-2-ylsulfonylphenyl)methanone;hydrochloride
CID 119403179
2-morpholin-4-ylsulfonylphenol
CID 79020270

Frequently Asked Questions

What is the IUPAC name of 1,4-diazepan-1-yl-(2-morpholin-4-ylsulfonylphenyl)methanone?
The IUPAC name of 1,4-diazepan-1-yl-(2-morpholin-4-ylsulfonylphenyl)methanone (CID 119417300) is 1,4-diazepan-1-yl-(2-morpholin-4-ylsulfonylphenyl)methanone.
What is the SMILES notation for 1,4-diazepan-1-yl-(2-morpholin-4-ylsulfonylphenyl)methanone?
The canonical SMILES for 1,4-diazepan-1-yl-(2-morpholin-4-ylsulfonylphenyl)methanone is O=C(c1ccccc1S(=O)(=O)N1CCOCC1)N1CCCNCC1.
What is the InChIKey of 1,4-diazepan-1-yl-(2-morpholin-4-ylsulfonylphenyl)methanone?
The InChIKey is ASIBXWPLQRSQDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O4S/c20-16(18-8-3-6-17-7-9-18)14-4-1-2-5-15(14)24(21,22)19-10-12-23-13-11-19/h1-2,4-5,17H,3,6-13H2.
What are the key properties of 1,4-diazepan-1-yl-(2-morpholin-4-ylsulfonylphenyl)methanone?
1,4-diazepan-1-yl-(2-morpholin-4-ylsulfonylphenyl)methanone has a molecular weight of 353.44 g/mol, XLogP of 0.14, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-diazepan-1-yl-(2-morpholin-4-ylsulfonylphenyl)methanone is sourced from PubChem (CID 119417300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).