3-[4-(4-fluorophenyl)sulfonyl-1,4-diazepane-1-carbonyl]-N-prop-2-enylbenzenesulfonamide

C21H24FN3O5S2 — CID 24552318

IUPAC3-[4-(4-fluorophenyl)sulfonyl-1,4-diazepane-1-carbonyl]-N-prop-2-enylbenzenesulfonamide
SMILESC=CCNS(=O)(=O)c1cccc(C(=O)N2CCCN(S(=O)(=O)c3ccc(F)cc3)CC2)c1
InChIInChI=1S/C21H24FN3O5S2/c1-2-11-23-31(27,28)20-6-3-5-17(16-20)21(26)24-12-4-13-25(15-14-24)32(29,30)19-9-7-18(22)8-10-19/h2-3,5-10,16,23H,1,4,11-15H2
InChIKeyRKDDDSLIAYWVEK-UHFFFAOYSA-N
MW481.57 g/mol
LogP1.83
Rot. Bonds7

About 3-[4-(4-fluorophenyl)sulfonyl-1,4-diazepane-1-carbonyl]-N-prop-2-enylbenzenesulfonamide

3-[4-(4-fluorophenyl)sulfonyl-1,4-diazepane-1-carbonyl]-N-prop-2-enylbenzenesulfonamide (PubChem CID 24552318) has the molecular formula C21H24FN3O5S2 and a molecular weight of 481.57 g/mol. Its IUPAC name is 3-[4-(4-fluorophenyl)sulfonyl-1,4-diazepane-1-carbonyl]-N-prop-2-enylbenzenesulfonamide.

Molecular Properties

Compound Name3-[4-(4-fluorophenyl)sulfonyl-1,4-diazepane-1-carbonyl]-N-prop-2-enylbenzenesulfonamide
PubChem CID24552318
Molecular FormulaC21H24FN3O5S2
Molecular Weight481.57 g/mol
Exact Mass481.11
IUPAC Name3-[4-(4-fluorophenyl)sulfonyl-1,4-diazepane-1-carbonyl]-N-prop-2-enylbenzenesulfonamide
SMILESC=CCNS(=O)(=O)c1cccc(C(=O)N2CCCN(S(=O)(=O)c3ccc(F)cc3)CC2)c1
InChIInChI=1S/C21H24FN3O5S2/c1-2-11-23-31(27,28)20-6-3-5-17(16-20)21(26)24-12-4-13-25(15-14-24)32(29,30)19-9-7-18(22)8-10-19/h2-3,5-10,16,23H,1,4,11-15H2
InChIKeyRKDDDSLIAYWVEK-UHFFFAOYSA-N
XLogP1.83
TPSA103.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.57
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-(piperazine-1-carbonyl)-N-prop-2-enylbenzenesulfonamide;hydrochloride
CID 119400111
3-(4-acetylpiperazine-1-carbonyl)-N-prop-2-enylbenzenesulfonamide
CID 109062386
3-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carbonyl]-N-prop-2-enylbenzenesulfonamide
CID 55376240
3-[4-(2-hydroxybenzoyl)piperazine-1-carbonyl]-N-prop-2-enylbenzenesulfonamide
CID 55645949
3-(4-methylpiperidine-1-carbonyl)-N-prop-2-enylbenzenesulfonamide
CID 46652326
3-[4-(methylaminomethyl)piperidine-1-carbonyl]-N-prop-2-enylbenzenesulfonamide
CID 119542652
3-[(3S)-3-hydroxy-3-(trifluoromethyl)piperidine-1-carbonyl]-N-prop-2-enylbenzenesulfonamide
CID 97019761
[3-(azetidin-1-ylsulfonyl)phenyl]-pyrrolidin-1-ylmethanone
CID 142545287
3-[4-(methylaminomethyl)piperidine-1-carbonyl]-N-prop-2-enylbenzenesulfonamide;hydrochloride
CID 119542651
3-[3-(methylamino)piperidine-1-carbonyl]-N-prop-2-enylbenzenesulfonamide
CID 119487555
[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-pyridin-4-ylmethanone
CID 31793755
[4-(aminomethyl)phenyl]-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]methanone;hydrochloride
CID 119274730

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-fluorophenyl)sulfonyl-1,4-diazepane-1-carbonyl]-N-prop-2-enylbenzenesulfonamide?
The IUPAC name of 3-[4-(4-fluorophenyl)sulfonyl-1,4-diazepane-1-carbonyl]-N-prop-2-enylbenzenesulfonamide (CID 24552318) is 3-[4-(4-fluorophenyl)sulfonyl-1,4-diazepane-1-carbonyl]-N-prop-2-enylbenzenesulfonamide.
What is the SMILES notation for 3-[4-(4-fluorophenyl)sulfonyl-1,4-diazepane-1-carbonyl]-N-prop-2-enylbenzenesulfonamide?
The canonical SMILES for 3-[4-(4-fluorophenyl)sulfonyl-1,4-diazepane-1-carbonyl]-N-prop-2-enylbenzenesulfonamide is C=CCNS(=O)(=O)c1cccc(C(=O)N2CCCN(S(=O)(=O)c3ccc(F)cc3)CC2)c1.
What is the InChIKey of 3-[4-(4-fluorophenyl)sulfonyl-1,4-diazepane-1-carbonyl]-N-prop-2-enylbenzenesulfonamide?
The InChIKey is RKDDDSLIAYWVEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN3O5S2/c1-2-11-23-31(27,28)20-6-3-5-17(16-20)21(26)24-12-4-13-25(15-14-24)32(29,30)19-9-7-18(22)8-10-19/h2-3,5-10,16,23H,1,4,11-15H2.
What are the key properties of 3-[4-(4-fluorophenyl)sulfonyl-1,4-diazepane-1-carbonyl]-N-prop-2-enylbenzenesulfonamide?
3-[4-(4-fluorophenyl)sulfonyl-1,4-diazepane-1-carbonyl]-N-prop-2-enylbenzenesulfonamide has a molecular weight of 481.57 g/mol, XLogP of 1.83, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-fluorophenyl)sulfonyl-1,4-diazepane-1-carbonyl]-N-prop-2-enylbenzenesulfonamide is sourced from PubChem (CID 24552318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).