1-(4-benzylsulfonyl-1,4-diazepan-1-yl)-2-(1H-pyrrol-2-yl)ethanone

C18H23N3O3S — CID 110810521

IUPAC1-(4-benzylsulfonyl-1,4-diazepan-1-yl)-2-(1H-pyrrol-2-yl)ethanone
SMILESO=C(Cc1ccc[nH]1)N1CCCN(S(=O)(=O)Cc2ccccc2)CC1
InChIInChI=1S/C18H23N3O3S/c22-18(14-17-8-4-9-19-17)20-10-5-11-21(13-12-20)25(23,24)15-16-6-2-1-3-7-16/h1-4,6-9,19H,5,10-15H2
InChIKeyOBYKJLRAWDZEAE-UHFFFAOYSA-N
MW361.47 g/mol
LogP1.62
Rot. Bonds5

About 1-(4-benzylsulfonyl-1,4-diazepan-1-yl)-2-(1H-pyrrol-2-yl)ethanone

1-(4-benzylsulfonyl-1,4-diazepan-1-yl)-2-(1H-pyrrol-2-yl)ethanone (PubChem CID 110810521) has the molecular formula C18H23N3O3S and a molecular weight of 361.47 g/mol. Its IUPAC name is 1-(4-benzylsulfonyl-1,4-diazepan-1-yl)-2-(1H-pyrrol-2-yl)ethanone.

Molecular Properties

Compound Name1-(4-benzylsulfonyl-1,4-diazepan-1-yl)-2-(1H-pyrrol-2-yl)ethanone
PubChem CID110810521
Molecular FormulaC18H23N3O3S
Molecular Weight361.47 g/mol
Exact Mass361.15
IUPAC Name1-(4-benzylsulfonyl-1,4-diazepan-1-yl)-2-(1H-pyrrol-2-yl)ethanone
SMILESO=C(Cc1ccc[nH]1)N1CCCN(S(=O)(=O)Cc2ccccc2)CC1
InChIInChI=1S/C18H23N3O3S/c22-18(14-17-8-4-9-19-17)20-10-5-11-21(13-12-20)25(23,24)15-16-6-2-1-3-7-16/h1-4,6-9,19H,5,10-15H2
InChIKeyOBYKJLRAWDZEAE-UHFFFAOYSA-N
XLogP1.62
TPSA73.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.47
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-phenyl-1-[4-[2-(1H-pyrrol-2-yl)acetyl]-1,4-diazepan-1-yl]propan-1-one
CID 110808352
1-(4-benzylsulfonyl-1,4-diazepan-1-yl)-2-chloroethanone
CID 156907199
2-(1H-pyrrol-2-yl)-1-[4-[2-(1H-pyrrol-2-yl)acetyl]piperazin-1-yl]ethanone
CID 110815927
1-[4-(2-phenoxyacetyl)-1,4-diazepan-1-yl]-2-(1H-pyrrol-2-yl)ethanone
CID 110808372
1-(4-benzylsulfonyl-1,4-diazepan-1-yl)-2,2-dimethylpropan-1-one
CID 110797784
2-(3-fluorophenyl)-1-[4-[2-(1H-pyrrol-2-yl)acetyl]-1,4-diazepan-1-yl]ethanone
CID 110809747
2-(4-aminophenyl)-1-(4-benzylsulfonylpiperazin-1-yl)ethanone;hydrochloride
CID 119687217
1-(4-benzylsulfonylpiperazin-1-yl)-2-(3-methylphenyl)ethanone
CID 110818901
3-(4-benzylsulfonylpiperazin-1-yl)-1-piperidin-1-ylpropan-1-one
CID 78860534
1-[4-(1H-pyrrole-3-carbonyl)-1,4-diazepan-1-yl]-2-(1H-pyrrol-2-yl)ethanone
CID 110816873
1-[4-(4-methylbenzoyl)-1,4-diazepan-1-yl]-2-(1H-pyrrol-2-yl)ethanone
CID 110808075
2-(4-acetylpiperazin-1-yl)-1-(4-benzylsulfonylpiperazin-1-yl)ethanone
CID 26552718

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzylsulfonyl-1,4-diazepan-1-yl)-2-(1H-pyrrol-2-yl)ethanone?
The IUPAC name of 1-(4-benzylsulfonyl-1,4-diazepan-1-yl)-2-(1H-pyrrol-2-yl)ethanone (CID 110810521) is 1-(4-benzylsulfonyl-1,4-diazepan-1-yl)-2-(1H-pyrrol-2-yl)ethanone.
What is the SMILES notation for 1-(4-benzylsulfonyl-1,4-diazepan-1-yl)-2-(1H-pyrrol-2-yl)ethanone?
The canonical SMILES for 1-(4-benzylsulfonyl-1,4-diazepan-1-yl)-2-(1H-pyrrol-2-yl)ethanone is O=C(Cc1ccc[nH]1)N1CCCN(S(=O)(=O)Cc2ccccc2)CC1.
What is the InChIKey of 1-(4-benzylsulfonyl-1,4-diazepan-1-yl)-2-(1H-pyrrol-2-yl)ethanone?
The InChIKey is OBYKJLRAWDZEAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O3S/c22-18(14-17-8-4-9-19-17)20-10-5-11-21(13-12-20)25(23,24)15-16-6-2-1-3-7-16/h1-4,6-9,19H,5,10-15H2.
What are the key properties of 1-(4-benzylsulfonyl-1,4-diazepan-1-yl)-2-(1H-pyrrol-2-yl)ethanone?
1-(4-benzylsulfonyl-1,4-diazepan-1-yl)-2-(1H-pyrrol-2-yl)ethanone has a molecular weight of 361.47 g/mol, XLogP of 1.62, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzylsulfonyl-1,4-diazepan-1-yl)-2-(1H-pyrrol-2-yl)ethanone is sourced from PubChem (CID 110810521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).