N-[4-[4-(4-fluorophenyl)sulfonyl-1,4-diazepane-1-carbonyl]-3-hydroxyphenyl]-3-nitrobenzenesulfonamide

C24H23FN4O8S2 — CID 42959390

IUPACN-[4-[4-(4-fluorophenyl)sulfonyl-1,4-diazepane-1-carbonyl]-3-hydroxyphenyl]-3-nitrobenzenesulfonamide
SMILESO=C(c1ccc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1O)N1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C24H23FN4O8S2/c25-17-5-8-20(9-6-17)39(36,37)28-12-2-11-27(13-14-28)24(31)22-10-7-18(15-23(22)30)26-38(34,35)21-4-1-3-19(16-21)29(32)33/h1,3-10,15-16,26,30H,2,11-14H2
InChIKeyFTAAMBISDHDZFE-UHFFFAOYSA-N
MW578.60 g/mol
LogP2.78
Rot. Bonds7

About N-[4-[4-(4-fluorophenyl)sulfonyl-1,4-diazepane-1-carbonyl]-3-hydroxyphenyl]-3-nitrobenzenesulfonamide

N-[4-[4-(4-fluorophenyl)sulfonyl-1,4-diazepane-1-carbonyl]-3-hydroxyphenyl]-3-nitrobenzenesulfonamide (PubChem CID 42959390) has the molecular formula C24H23FN4O8S2 and a molecular weight of 578.60 g/mol. Its IUPAC name is N-[4-[4-(4-fluorophenyl)sulfonyl-1,4-diazepane-1-carbonyl]-3-hydroxyphenyl]-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[4-[4-(4-fluorophenyl)sulfonyl-1,4-diazepane-1-carbonyl]-3-hydroxyphenyl]-3-nitrobenzenesulfonamide
PubChem CID42959390
Molecular FormulaC24H23FN4O8S2
Molecular Weight578.60 g/mol
Exact Mass578.09
IUPAC NameN-[4-[4-(4-fluorophenyl)sulfonyl-1,4-diazepane-1-carbonyl]-3-hydroxyphenyl]-3-nitrobenzenesulfonamide
SMILESO=C(c1ccc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1O)N1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C24H23FN4O8S2/c25-17-5-8-20(9-6-17)39(36,37)28-12-2-11-27(13-14-28)24(31)22-10-7-18(15-23(22)30)26-38(34,35)21-4-1-3-19(16-21)29(32)33/h1,3-10,15-16,26,30H,2,11-14H2
InChIKeyFTAAMBISDHDZFE-UHFFFAOYSA-N
XLogP2.78
TPSA167.23 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.60
LogP ≤ 52.78
H-Bond Donors ≤ 52
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'}

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Related Compounds

[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-(2-hydroxyphenyl)methanone
CID 31667688
[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-(2-hydroxyphenyl)methanone
CID 8924804
N-(4-fluorophenyl)-4-[4-(3-nitrophenyl)piperazine-1-carbonyl]benzenesulfonamide
CID 55843459
[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-(3-nitrophenyl)methanone
CID 16797272
3-(4-fluorophenyl)-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 30709315
[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-(3,4,5-trimethoxy-2-nitrophenyl)methanone
CID 24552262
[5-ethyl-1-(4-fluorophenyl)pyrazol-4-yl]-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 46589100
N-(3-hydroxy-4-methylphenyl)-3-nitrobenzenesulfonamide
CID 64794397
N-(4-fluorophenyl)-4-[(3-nitrophenyl)sulfonylamino]benzamide
CID 26594001
(3-hydroxy-4-nitrophenyl)-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 18277749
cyclobutyl-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 8924343
3-[4-(4-fluorophenyl)sulfonyl-1,4-diazepane-1-carbonyl]-N-prop-2-enylbenzenesulfonamide
CID 24552318

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(4-fluorophenyl)sulfonyl-1,4-diazepane-1-carbonyl]-3-hydroxyphenyl]-3-nitrobenzenesulfonamide?
The IUPAC name of N-[4-[4-(4-fluorophenyl)sulfonyl-1,4-diazepane-1-carbonyl]-3-hydroxyphenyl]-3-nitrobenzenesulfonamide (CID 42959390) is N-[4-[4-(4-fluorophenyl)sulfonyl-1,4-diazepane-1-carbonyl]-3-hydroxyphenyl]-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-[4-[4-(4-fluorophenyl)sulfonyl-1,4-diazepane-1-carbonyl]-3-hydroxyphenyl]-3-nitrobenzenesulfonamide?
The canonical SMILES for N-[4-[4-(4-fluorophenyl)sulfonyl-1,4-diazepane-1-carbonyl]-3-hydroxyphenyl]-3-nitrobenzenesulfonamide is O=C(c1ccc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1O)N1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1.
What is the InChIKey of N-[4-[4-(4-fluorophenyl)sulfonyl-1,4-diazepane-1-carbonyl]-3-hydroxyphenyl]-3-nitrobenzenesulfonamide?
The InChIKey is FTAAMBISDHDZFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN4O8S2/c25-17-5-8-20(9-6-17)39(36,37)28-12-2-11-27(13-14-28)24(31)22-10-7-18(15-23(22)30)26-38(34,35)21-4-1-3-19(16-21)29(32)33/h1,3-10,15-16,26,30H,2,11-14H2.
What are the key properties of N-[4-[4-(4-fluorophenyl)sulfonyl-1,4-diazepane-1-carbonyl]-3-hydroxyphenyl]-3-nitrobenzenesulfonamide?
N-[4-[4-(4-fluorophenyl)sulfonyl-1,4-diazepane-1-carbonyl]-3-hydroxyphenyl]-3-nitrobenzenesulfonamide has a molecular weight of 578.60 g/mol, XLogP of 2.78, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(4-fluorophenyl)sulfonyl-1,4-diazepane-1-carbonyl]-3-hydroxyphenyl]-3-nitrobenzenesulfonamide is sourced from PubChem (CID 42959390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).