[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-(3,4,5-trimethoxy-2-nitrophenyl)methanone

C21H24FN3O8S — CID 24552262

IUPAC[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-(3,4,5-trimethoxy-2-nitrophenyl)methanone
SMILESCOc1cc(C(=O)N2CCCN(S(=O)(=O)c3ccc(F)cc3)CC2)c([N+](=O)[O-])c(OC)c1OC
InChIInChI=1S/C21H24FN3O8S/c1-31-17-13-16(18(25(27)28)20(33-3)19(17)32-2)21(26)23-9-4-10-24(12-11-23)34(29,30)15-7-5-14(22)6-8-15/h5-8,13H,4,9-12H2,1-3H3
InChIKeyKRVHCEOOESFRTD-UHFFFAOYSA-N
MW497.50 g/mol
LogP2.30
Rot. Bonds7

About [4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-(3,4,5-trimethoxy-2-nitrophenyl)methanone

[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-(3,4,5-trimethoxy-2-nitrophenyl)methanone (PubChem CID 24552262) has the molecular formula C21H24FN3O8S and a molecular weight of 497.50 g/mol. Its IUPAC name is [4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-(3,4,5-trimethoxy-2-nitrophenyl)methanone.

Molecular Properties

Compound Name[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-(3,4,5-trimethoxy-2-nitrophenyl)methanone
PubChem CID24552262
Molecular FormulaC21H24FN3O8S
Molecular Weight497.50 g/mol
Exact Mass497.13
IUPAC Name[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-(3,4,5-trimethoxy-2-nitrophenyl)methanone
SMILESCOc1cc(C(=O)N2CCCN(S(=O)(=O)c3ccc(F)cc3)CC2)c([N+](=O)[O-])c(OC)c1OC
InChIInChI=1S/C21H24FN3O8S/c1-31-17-13-16(18(25(27)28)20(33-3)19(17)32-2)21(26)23-9-4-10-24(12-11-23)34(29,30)15-7-5-14(22)6-8-15/h5-8,13H,4,9-12H2,1-3H3
InChIKeyKRVHCEOOESFRTD-UHFFFAOYSA-N
XLogP2.30
TPSA128.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.50
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-(3,4,5-trimethoxy-2-nitrophenyl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(5-fluoro-2-methoxyphenyl)-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]methanone
CID 31117130
[4-(3-fluoro-4-methoxyphenyl)sulfonyl-1,4-diazepan-1-yl]-(4-fluorophenyl)methanone
CID 112823147
(4-methylpiperidin-1-yl)-(3,4,5-trimethoxy-2-nitrophenyl)methanone
CID 27669894
furan-2-yl-[4-(3,4,5-trimethoxy-2-nitrobenzoyl)piperazin-1-yl]methanone
CID 34470441
[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-(2-hydroxyphenyl)methanone
CID 31667688
[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-(3,4,5-trimethoxy-2-nitrophenyl)methanone
CID 24515622
2-(5-chloro-2-methoxyphenyl)-1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]ethanone
CID 24552289
(5-fluoro-2-methoxyphenyl)-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]methanone
CID 31305536
[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-(3,4,5-trimethoxy-2-nitrophenyl)methanone
CID 42572797
(3-bromo-2-hydroxy-5-methylphenyl)-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]methanone
CID 55929141
[4-(furan-2-ylmethyl)piperazin-1-yl]-(3,4,5-trimethoxy-2-nitrophenyl)methanone
CID 46536275
N-[4-[4-(4-fluorophenyl)sulfonyl-1,4-diazepane-1-carbonyl]-3-hydroxyphenyl]-3-nitrobenzenesulfonamide
CID 42959390

Frequently Asked Questions

What is the IUPAC name of [4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-(3,4,5-trimethoxy-2-nitrophenyl)methanone?
The IUPAC name of [4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-(3,4,5-trimethoxy-2-nitrophenyl)methanone (CID 24552262) is [4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-(3,4,5-trimethoxy-2-nitrophenyl)methanone.
What is the SMILES notation for [4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-(3,4,5-trimethoxy-2-nitrophenyl)methanone?
The canonical SMILES for [4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-(3,4,5-trimethoxy-2-nitrophenyl)methanone is COc1cc(C(=O)N2CCCN(S(=O)(=O)c3ccc(F)cc3)CC2)c([N+](=O)[O-])c(OC)c1OC.
What is the InChIKey of [4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-(3,4,5-trimethoxy-2-nitrophenyl)methanone?
The InChIKey is KRVHCEOOESFRTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN3O8S/c1-31-17-13-16(18(25(27)28)20(33-3)19(17)32-2)21(26)23-9-4-10-24(12-11-23)34(29,30)15-7-5-14(22)6-8-15/h5-8,13H,4,9-12H2,1-3H3.
What are the key properties of [4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-(3,4,5-trimethoxy-2-nitrophenyl)methanone?
[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-(3,4,5-trimethoxy-2-nitrophenyl)methanone has a molecular weight of 497.50 g/mol, XLogP of 2.30, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-(3,4,5-trimethoxy-2-nitrophenyl)methanone is sourced from PubChem (CID 24552262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).