[4-(4-fluoro-2-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-(1H-pyrrol-2-yl)methanone

C17H20FN3O3S — CID 110810478

IUPAC[4-(4-fluoro-2-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-(1H-pyrrol-2-yl)methanone
SMILESCc1cc(F)ccc1S(=O)(=O)N1CCCN(C(=O)c2ccc[nH]2)CC1
InChIInChI=1S/C17H20FN3O3S/c1-13-12-14(18)5-6-16(13)25(23,24)21-9-3-8-20(10-11-21)17(22)15-4-2-7-19-15/h2,4-7,12,19H,3,8-11H2,1H3
InChIKeyPGNXLSIDCNLJOY-UHFFFAOYSA-N
MW365.43 g/mol
LogP2.00
Rot. Bonds3

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

[4-(4-fluoro-2-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-(1H-pyrrol-2-yl)methanone (PubChem CID 110810478) has the molecular formula C17H20FN3O3S and a molecular weight of 365.43 g/mol. Its IUPAC name is [4-(4-fluoro-2-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-(1H-pyrrol-2-yl)methanone.

Molecular Properties

Compound Name[4-(4-fluoro-2-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-(1H-pyrrol-2-yl)methanone
PubChem CID110810478
Molecular FormulaC17H20FN3O3S
Molecular Weight365.43 g/mol
Exact Mass365.12
IUPAC Name[4-(4-fluoro-2-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-(1H-pyrrol-2-yl)methanone
SMILESCc1cc(F)ccc1S(=O)(=O)N1CCCN(C(=O)c2ccc[nH]2)CC1
InChIInChI=1S/C17H20FN3O3S/c1-13-12-14(18)5-6-16(13)25(23,24)21-9-3-8-20(10-11-21)17(22)15-4-2-7-19-15/h2,4-7,12,19H,3,8-11H2,1H3
InChIKeyPGNXLSIDCNLJOY-UHFFFAOYSA-N
XLogP2.00
TPSA73.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-(1H-pyrrol-2-yl)methanone
CID 51212660
1,4-bis[(4-fluoro-2-methylphenyl)sulfonyl]-1,4-diazepane
CID 52559280
N-tert-butyl-4-(4-fluoro-2-methylphenyl)sulfonyl-1,4-diazepane-1-carboxamide
CID 110811982
4-(4-fluoro-2-methylphenyl)sulfonyl-N-propyl-1,4-diazepane-1-carboxamide
CID 110811980
(4-fluorophenyl)-[4-(2-methyl-4-nitrophenyl)sulfonyl-1,4-diazepan-1-yl]methanone
CID 78870369
(4-fluorophenyl)-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110808135
methyl 4-(4-fluoro-2-methylphenyl)sulfonylpiperazine-1-carboxylate
CID 110818500
[4-(2-methoxyphenyl)sulfonylpiperazin-1-yl]-(1H-pyrrol-2-yl)methanone
CID 110805410
[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-(1H-pyrrol-2-yl)methanone
CID 51211814
[4-(2,4-difluorophenyl)sulfonyl-1,4-diazepan-1-yl]-(1H-pyrrol-3-yl)methanone
CID 110810584
[4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]-(1H-pyrrol-2-yl)methanone
CID 110810544
(3,5-dimethyl-1,2-oxazol-4-yl)-[4-(4-fluoro-2-methylphenyl)sulfonylpiperazin-1-yl]methanone
CID 110646737

Frequently Asked Questions

What is the IUPAC name of [4-(4-fluoro-2-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-(1H-pyrrol-2-yl)methanone?
The IUPAC name of [4-(4-fluoro-2-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-(1H-pyrrol-2-yl)methanone (CID 110810478) is [4-(4-fluoro-2-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-(1H-pyrrol-2-yl)methanone.
What is the SMILES notation for [4-(4-fluoro-2-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-(1H-pyrrol-2-yl)methanone?
The canonical SMILES for [4-(4-fluoro-2-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-(1H-pyrrol-2-yl)methanone is Cc1cc(F)ccc1S(=O)(=O)N1CCCN(C(=O)c2ccc[nH]2)CC1.
What is the InChIKey of [4-(4-fluoro-2-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-(1H-pyrrol-2-yl)methanone?
The InChIKey is PGNXLSIDCNLJOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FN3O3S/c1-13-12-14(18)5-6-16(13)25(23,24)21-9-3-8-20(10-11-21)17(22)15-4-2-7-19-15/h2,4-7,12,19H,3,8-11H2,1H3.
What are the key properties of [4-(4-fluoro-2-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-(1H-pyrrol-2-yl)methanone?
[4-(4-fluoro-2-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-(1H-pyrrol-2-yl)methanone has a molecular weight of 365.43 g/mol, XLogP of 2.00, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-fluoro-2-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-(1H-pyrrol-2-yl)methanone is sourced from PubChem (CID 110810478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).