(4-ethylsulfonyl-1,4-diazepan-1-yl)-(4-pyrrol-1-ylphenyl)methanone

C18H23N3O3S — CID 110810041

IUPAC(4-ethylsulfonyl-1,4-diazepan-1-yl)-(4-pyrrol-1-ylphenyl)methanone
SMILESCCS(=O)(=O)N1CCCN(C(=O)c2ccc(-n3cccc3)cc2)CC1
InChIInChI=1S/C18H23N3O3S/c1-2-25(23,24)21-13-5-12-20(14-15-21)18(22)16-6-8-17(9-7-16)19-10-3-4-11-19/h3-4,6-11H,2,5,12-15H2,1H3
InChIKeyWMOVKEXTWUIGQO-UHFFFAOYSA-N
MW361.47 g/mol
LogP1.97
Rot. Bonds4

About (4-ethylsulfonyl-1,4-diazepan-1-yl)-(4-pyrrol-1-ylphenyl)methanone

(4-ethylsulfonyl-1,4-diazepan-1-yl)-(4-pyrrol-1-ylphenyl)methanone (PubChem CID 110810041) has the molecular formula C18H23N3O3S and a molecular weight of 361.47 g/mol. Its IUPAC name is (4-ethylsulfonyl-1,4-diazepan-1-yl)-(4-pyrrol-1-ylphenyl)methanone.

Molecular Properties

Compound Name(4-ethylsulfonyl-1,4-diazepan-1-yl)-(4-pyrrol-1-ylphenyl)methanone
PubChem CID110810041
Molecular FormulaC18H23N3O3S
Molecular Weight361.47 g/mol
Exact Mass361.15
IUPAC Name(4-ethylsulfonyl-1,4-diazepan-1-yl)-(4-pyrrol-1-ylphenyl)methanone
SMILESCCS(=O)(=O)N1CCCN(C(=O)c2ccc(-n3cccc3)cc2)CC1
InChIInChI=1S/C18H23N3O3S/c1-2-25(23,24)21-13-5-12-20(14-15-21)18(22)16-6-8-17(9-7-16)19-10-3-4-11-19/h3-4,6-11H,2,5,12-15H2,1H3
InChIKeyWMOVKEXTWUIGQO-UHFFFAOYSA-N
XLogP1.97
TPSA62.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.47
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

pyrrolidin-1-yl-(4-pyrrol-1-ylphenyl)methanone
CID 3728001
(4-ethylsulfonylpiperazin-1-yl)-[4-(1,2,4-triazol-4-yl)phenyl]methanone
CID 146083479
piperidin-1-yl-(4-pyrrol-1-ylphenyl)methanone
CID 1472874
N-propyl-4-(4-pyrrol-1-ylbenzoyl)-1,4-diazepane-1-carboxamide
CID 110813322
(4-ethylsulfonyl-1,4-diazepan-1-yl)-(1-methylpyrrol-3-yl)methanone
CID 110810097
(4-ethylsulfonyl-1,4-diazepan-1-yl)-(furan-3-yl)methanone
CID 53016384
phenyl-(4-propylsulfonyl-1,4-diazepan-1-yl)methanone
CID 110798192
(4-fluorophenyl)-(4-propylsulfonyl-1,4-diazepan-1-yl)methanone
CID 110798399
2-phenyl-1-[4-(4-pyrrol-1-ylbenzoyl)-1,4-diazepan-1-yl]ethanone
CID 108545585
2,3-dihydro-1H-inden-5-yl-(4-ethylsulfonyl-1,4-diazepan-1-yl)methanone
CID 110810059
[4-(3,4-dimethoxybenzoyl)-1,4-diazepan-1-yl]-(4-pyrrol-1-ylphenyl)methanone
CID 108543796
3-(4-methylphenyl)-1-[4-(4-pyrrol-1-ylbenzoyl)-1,4-diazepan-1-yl]propan-1-one
CID 108547483

Frequently Asked Questions

What is the IUPAC name of (4-ethylsulfonyl-1,4-diazepan-1-yl)-(4-pyrrol-1-ylphenyl)methanone?
The IUPAC name of (4-ethylsulfonyl-1,4-diazepan-1-yl)-(4-pyrrol-1-ylphenyl)methanone (CID 110810041) is (4-ethylsulfonyl-1,4-diazepan-1-yl)-(4-pyrrol-1-ylphenyl)methanone.
What is the SMILES notation for (4-ethylsulfonyl-1,4-diazepan-1-yl)-(4-pyrrol-1-ylphenyl)methanone?
The canonical SMILES for (4-ethylsulfonyl-1,4-diazepan-1-yl)-(4-pyrrol-1-ylphenyl)methanone is CCS(=O)(=O)N1CCCN(C(=O)c2ccc(-n3cccc3)cc2)CC1.
What is the InChIKey of (4-ethylsulfonyl-1,4-diazepan-1-yl)-(4-pyrrol-1-ylphenyl)methanone?
The InChIKey is WMOVKEXTWUIGQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O3S/c1-2-25(23,24)21-13-5-12-20(14-15-21)18(22)16-6-8-17(9-7-16)19-10-3-4-11-19/h3-4,6-11H,2,5,12-15H2,1H3.
What are the key properties of (4-ethylsulfonyl-1,4-diazepan-1-yl)-(4-pyrrol-1-ylphenyl)methanone?
(4-ethylsulfonyl-1,4-diazepan-1-yl)-(4-pyrrol-1-ylphenyl)methanone has a molecular weight of 361.47 g/mol, XLogP of 1.97, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethylsulfonyl-1,4-diazepan-1-yl)-(4-pyrrol-1-ylphenyl)methanone is sourced from PubChem (CID 110810041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).