2-fluoro-5-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]-N-prop-2-enylbenzenesulfonamide

C22H26FN3O4S — CID 55919329

IUPAC2-fluoro-5-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]-N-prop-2-enylbenzenesulfonamide
SMILESC=CCNS(=O)(=O)c1cc(C(=O)N2CCCN(c3ccc(OC)cc3)CC2)ccc1F
InChIInChI=1S/C22H26FN3O4S/c1-3-11-24-31(28,29)21-16-17(5-10-20(21)23)22(27)26-13-4-12-25(14-15-26)18-6-8-19(30-2)9-7-18/h3,5-10,16,24H,1,4,11-15H2,2H3
InChIKeyFZINFJKATYSNQG-UHFFFAOYSA-N
MW447.53 g/mol
LogP2.65
Rot. Bonds7

About 2-fluoro-5-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]-N-prop-2-enylbenzenesulfonamide

2-fluoro-5-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]-N-prop-2-enylbenzenesulfonamide (PubChem CID 55919329) has the molecular formula C22H26FN3O4S and a molecular weight of 447.53 g/mol. Its IUPAC name is 2-fluoro-5-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]-N-prop-2-enylbenzenesulfonamide.

Molecular Properties

Compound Name2-fluoro-5-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]-N-prop-2-enylbenzenesulfonamide
PubChem CID55919329
Molecular FormulaC22H26FN3O4S
Molecular Weight447.53 g/mol
Exact Mass447.16
IUPAC Name2-fluoro-5-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]-N-prop-2-enylbenzenesulfonamide
SMILESC=CCNS(=O)(=O)c1cc(C(=O)N2CCCN(c3ccc(OC)cc3)CC2)ccc1F
InChIInChI=1S/C22H26FN3O4S/c1-3-11-24-31(28,29)21-16-17(5-10-20(21)23)22(27)26-13-4-12-25(14-15-26)18-6-8-19(30-2)9-7-18/h3,5-10,16,24H,1,4,11-15H2,2H3
InChIKeyFZINFJKATYSNQG-UHFFFAOYSA-N
XLogP2.65
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.53
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-N-prop-2-enylbenzenesulfonamide
CID 9158819
2-fluoro-5-(piperidine-1-carbonyl)-N-prop-2-enylbenzenesulfonamide
CID 134004887
5-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1-carbonyl]-2-fluoro-N-prop-2-enylbenzenesulfonamide
CID 55913569
2-methoxy-5-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]-N,N-dimethylbenzenesulfonamide
CID 55917751
3,4-difluoro-N-[4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]phenyl]benzenesulfonamide
CID 3000004
4-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]-N-prop-2-ynylbenzenesulfonamide
CID 55956568
N-(4-fluorophenyl)-4-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]benzenesulfonamide
CID 55956951
N-(2-methoxyethyl)-4-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]benzenesulfonamide
CID 55956569
2-fluoro-5-[3-(methanesulfonamido)piperidine-1-carbonyl]-N-prop-2-enylbenzenesulfonamide
CID 55930964
5-[4-(1-cyano-2-methylpropyl)piperazine-1-carbonyl]-2-fluoro-N-prop-2-enylbenzenesulfonamide
CID 56586271
N-(cyclopropylmethyl)-3-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]benzenesulfonamide
CID 55956827
5-[4-(4-fluorophenyl)piperazine-1-carbonyl]-N-(4-methoxyphenyl)-2-methylbenzenesulfonamide
CID 2441786

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]-N-prop-2-enylbenzenesulfonamide?
The IUPAC name of 2-fluoro-5-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]-N-prop-2-enylbenzenesulfonamide (CID 55919329) is 2-fluoro-5-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]-N-prop-2-enylbenzenesulfonamide.
What is the SMILES notation for 2-fluoro-5-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]-N-prop-2-enylbenzenesulfonamide?
The canonical SMILES for 2-fluoro-5-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]-N-prop-2-enylbenzenesulfonamide is C=CCNS(=O)(=O)c1cc(C(=O)N2CCCN(c3ccc(OC)cc3)CC2)ccc1F.
What is the InChIKey of 2-fluoro-5-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]-N-prop-2-enylbenzenesulfonamide?
The InChIKey is FZINFJKATYSNQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN3O4S/c1-3-11-24-31(28,29)21-16-17(5-10-20(21)23)22(27)26-13-4-12-25(14-15-26)18-6-8-19(30-2)9-7-18/h3,5-10,16,24H,1,4,11-15H2,2H3.
What are the key properties of 2-fluoro-5-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]-N-prop-2-enylbenzenesulfonamide?
2-fluoro-5-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]-N-prop-2-enylbenzenesulfonamide has a molecular weight of 447.53 g/mol, XLogP of 2.65, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]-N-prop-2-enylbenzenesulfonamide is sourced from PubChem (CID 55919329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).