[4-(2,4-difluorophenyl)sulfonyl-1,4-diazepan-1-yl]-(1H-pyrrol-3-yl)methanone

C16H17F2N3O3S — CID 110810584

IUPAC[4-(2,4-difluorophenyl)sulfonyl-1,4-diazepan-1-yl]-(1H-pyrrol-3-yl)methanone
SMILESO=C(c1cc[nH]c1)N1CCCN(S(=O)(=O)c2ccc(F)cc2F)CC1
InChIInChI=1S/C16H17F2N3O3S/c17-13-2-3-15(14(18)10-13)25(23,24)21-7-1-6-20(8-9-21)16(22)12-4-5-19-11-12/h2-5,10-11,19H,1,6-9H2
InChIKeyRQHMADSXSKNYAI-UHFFFAOYSA-N
MW369.39 g/mol
LogP1.83
Rot. Bonds3

About [4-(2,4-difluorophenyl)sulfonyl-1,4-diazepan-1-yl]-(1H-pyrrol-3-yl)methanone

[4-(2,4-difluorophenyl)sulfonyl-1,4-diazepan-1-yl]-(1H-pyrrol-3-yl)methanone (PubChem CID 110810584) has the molecular formula C16H17F2N3O3S and a molecular weight of 369.39 g/mol. Its IUPAC name is [4-(2,4-difluorophenyl)sulfonyl-1,4-diazepan-1-yl]-(1H-pyrrol-3-yl)methanone.

Molecular Properties

Compound Name[4-(2,4-difluorophenyl)sulfonyl-1,4-diazepan-1-yl]-(1H-pyrrol-3-yl)methanone
PubChem CID110810584
Molecular FormulaC16H17F2N3O3S
Molecular Weight369.39 g/mol
Exact Mass369.10
IUPAC Name[4-(2,4-difluorophenyl)sulfonyl-1,4-diazepan-1-yl]-(1H-pyrrol-3-yl)methanone
SMILESO=C(c1cc[nH]c1)N1CCCN(S(=O)(=O)c2ccc(F)cc2F)CC1
InChIInChI=1S/C16H17F2N3O3S/c17-13-2-3-15(14(18)10-13)25(23,24)21-7-1-6-20(8-9-21)16(22)12-4-5-19-11-12/h2-5,10-11,19H,1,6-9H2
InChIKeyRQHMADSXSKNYAI-UHFFFAOYSA-N
XLogP1.83
TPSA73.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.39
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[4-(2,5-difluorophenyl)sulfonyl-1,4-diazepan-1-yl]-(1H-pyrrol-3-yl)methanone
CID 110810580
[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-phenylmethanone
CID 17455845
[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-[4-(dimethylamino)phenyl]methanone
CID 9277342
[4-(3-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-(1H-pyrrol-3-yl)methanone
CID 110810509
[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-(4-pyrrol-1-ylphenyl)methanone
CID 26814319
[4-(4-fluoro-2-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-(1H-pyrrol-2-yl)methanone
CID 110810478
1-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 167882186
[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-(3,4,5-triethoxyphenyl)methanone
CID 27676789
1-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-2-methylpropan-1-one
CID 51169740
methyl 4-(2,4-difluorophenyl)sulfonylpiperazine-1-carboxylate
CID 110818577
[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-(1H-pyrrol-3-yl)methanone
CID 110805388
azepan-1-yl(1H-pyrrol-3-yl)methanone
CID 110691126

Frequently Asked Questions

What is the IUPAC name of [4-(2,4-difluorophenyl)sulfonyl-1,4-diazepan-1-yl]-(1H-pyrrol-3-yl)methanone?
The IUPAC name of [4-(2,4-difluorophenyl)sulfonyl-1,4-diazepan-1-yl]-(1H-pyrrol-3-yl)methanone (CID 110810584) is [4-(2,4-difluorophenyl)sulfonyl-1,4-diazepan-1-yl]-(1H-pyrrol-3-yl)methanone.
What is the SMILES notation for [4-(2,4-difluorophenyl)sulfonyl-1,4-diazepan-1-yl]-(1H-pyrrol-3-yl)methanone?
The canonical SMILES for [4-(2,4-difluorophenyl)sulfonyl-1,4-diazepan-1-yl]-(1H-pyrrol-3-yl)methanone is O=C(c1cc[nH]c1)N1CCCN(S(=O)(=O)c2ccc(F)cc2F)CC1.
What is the InChIKey of [4-(2,4-difluorophenyl)sulfonyl-1,4-diazepan-1-yl]-(1H-pyrrol-3-yl)methanone?
The InChIKey is RQHMADSXSKNYAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F2N3O3S/c17-13-2-3-15(14(18)10-13)25(23,24)21-7-1-6-20(8-9-21)16(22)12-4-5-19-11-12/h2-5,10-11,19H,1,6-9H2.
What are the key properties of [4-(2,4-difluorophenyl)sulfonyl-1,4-diazepan-1-yl]-(1H-pyrrol-3-yl)methanone?
[4-(2,4-difluorophenyl)sulfonyl-1,4-diazepan-1-yl]-(1H-pyrrol-3-yl)methanone has a molecular weight of 369.39 g/mol, XLogP of 1.83, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,4-difluorophenyl)sulfonyl-1,4-diazepan-1-yl]-(1H-pyrrol-3-yl)methanone is sourced from PubChem (CID 110810584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).