4-thiophen-2-ylsulfonyl-1,4-diazepan-2-one

C9H12N2O3S2 — CID 62897265

IUPAC4-thiophen-2-ylsulfonyl-1,4-diazepan-2-one
SMILESO=C1CN(S(=O)(=O)c2cccs2)CCCN1
InChIInChI=1S/C9H12N2O3S2/c12-8-7-11(5-2-4-10-8)16(13,14)9-3-1-6-15-9/h1,3,6H,2,4-5,7H2,(H,10,12)
InChIKeyCAAJLYWIJJGZMD-UHFFFAOYSA-N
MW260.34 g/mol
LogP0.26
Rot. Bonds2

About 4-thiophen-2-ylsulfonyl-1,4-diazepan-2-one

4-thiophen-2-ylsulfonyl-1,4-diazepan-2-one (PubChem CID 62897265) has the molecular formula C9H12N2O3S2 and a molecular weight of 260.34 g/mol. Its IUPAC name is 4-thiophen-2-ylsulfonyl-1,4-diazepan-2-one.

Molecular Properties

Compound Name4-thiophen-2-ylsulfonyl-1,4-diazepan-2-one
PubChem CID62897265
Molecular FormulaC9H12N2O3S2
Molecular Weight260.34 g/mol
Exact Mass260.03
IUPAC Name4-thiophen-2-ylsulfonyl-1,4-diazepan-2-one
SMILESO=C1CN(S(=O)(=O)c2cccs2)CCCN1
InChIInChI=1S/C9H12N2O3S2/c12-8-7-11(5-2-4-10-8)16(13,14)9-3-1-6-15-9/h1,3,6H,2,4-5,7H2,(H,10,12)
InChIKeyCAAJLYWIJJGZMD-UHFFFAOYSA-N
XLogP0.26
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.34
LogP ≤ 50.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-thiophen-2-ylsulfonylpiperidine
CID 765823
1-thiophen-2-ylsulfonylpiperazine
CID 3865892
4-thiophen-2-ylsulfonylthiomorpholine
CID 128941068
4-(3-bromophenyl)sulfonyl-1,4-diazepan-2-one
CID 62896700
5-thiophen-2-ylsulfonyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine
CID 53145331
1-thiophen-2-ylsulfonylpiperazin-4-ium
CID 7016013
(3S)-3-methyl-1-thiophen-2-ylsulfonylpiperazine
CID 66582369
4-[(3-amino-2-pyridinyl)sulfonyl]-1,4-diazepan-2-one
CID 103306320
3-methyl-7-thiophen-2-ylsulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one
CID 128999986
3-[(3-oxo-1,4-diazepan-1-yl)sulfonyl]benzonitrile
CID 62898760
4-(2,5-dimethylphenyl)sulfonyl-1,4-diazepan-2-one
CID 62896508
3-phenyl-4-thiophen-2-ylsulfonylpiperazin-2-one
CID 110419953

Frequently Asked Questions

What is the IUPAC name of 4-thiophen-2-ylsulfonyl-1,4-diazepan-2-one?
The IUPAC name of 4-thiophen-2-ylsulfonyl-1,4-diazepan-2-one (CID 62897265) is 4-thiophen-2-ylsulfonyl-1,4-diazepan-2-one.
What is the SMILES notation for 4-thiophen-2-ylsulfonyl-1,4-diazepan-2-one?
The canonical SMILES for 4-thiophen-2-ylsulfonyl-1,4-diazepan-2-one is O=C1CN(S(=O)(=O)c2cccs2)CCCN1.
What is the InChIKey of 4-thiophen-2-ylsulfonyl-1,4-diazepan-2-one?
The InChIKey is CAAJLYWIJJGZMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O3S2/c12-8-7-11(5-2-4-10-8)16(13,14)9-3-1-6-15-9/h1,3,6H,2,4-5,7H2,(H,10,12).
What are the key properties of 4-thiophen-2-ylsulfonyl-1,4-diazepan-2-one?
4-thiophen-2-ylsulfonyl-1,4-diazepan-2-one has a molecular weight of 260.34 g/mol, XLogP of 0.26, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-thiophen-2-ylsulfonyl-1,4-diazepan-2-one is sourced from PubChem (CID 62897265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).