5-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1-carbonyl]-2-fluoro-N-prop-2-enylbenzenesulfonamide

C23H28FN3O5S — CID 55913569

IUPAC5-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1-carbonyl]-2-fluoro-N-prop-2-enylbenzenesulfonamide
SMILESC=CCNS(=O)(=O)c1cc(C(=O)N2CCN(Cc3ccc(OC)c(OC)c3)CC2)ccc1F
InChIInChI=1S/C23H28FN3O5S/c1-4-9-25-33(29,30)22-15-18(6-7-19(22)24)23(28)27-12-10-26(11-13-27)16-17-5-8-20(31-2)21(14-17)32-3/h4-8,14-15,25H,1,9-13,16H2,2-3H3
InChIKeySCNDBJQETPRCTF-UHFFFAOYSA-N
MW477.56 g/mol
LogP2.27
Rot. Bonds9

About 5-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1-carbonyl]-2-fluoro-N-prop-2-enylbenzenesulfonamide

5-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1-carbonyl]-2-fluoro-N-prop-2-enylbenzenesulfonamide (PubChem CID 55913569) has the molecular formula C23H28FN3O5S and a molecular weight of 477.56 g/mol. Its IUPAC name is 5-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1-carbonyl]-2-fluoro-N-prop-2-enylbenzenesulfonamide.

Molecular Properties

Compound Name5-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1-carbonyl]-2-fluoro-N-prop-2-enylbenzenesulfonamide
PubChem CID55913569
Molecular FormulaC23H28FN3O5S
Molecular Weight477.56 g/mol
Exact Mass477.17
IUPAC Name5-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1-carbonyl]-2-fluoro-N-prop-2-enylbenzenesulfonamide
SMILESC=CCNS(=O)(=O)c1cc(C(=O)N2CCN(Cc3ccc(OC)c(OC)c3)CC2)ccc1F
InChIInChI=1S/C23H28FN3O5S/c1-4-9-25-33(29,30)22-15-18(6-7-19(22)24)23(28)27-12-10-26(11-13-27)16-17-5-8-20(31-2)21(14-17)32-3/h4-8,14-15,25H,1,9-13,16H2,2-3H3
InChIKeySCNDBJQETPRCTF-UHFFFAOYSA-N
XLogP2.27
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.56
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-fluoro-5-(piperidine-1-carbonyl)-N-prop-2-enylbenzenesulfonamide
CID 134004887
5-[4-[(5-chlorothiophen-2-yl)methyl]piperazine-1-carbonyl]-2-fluoro-N-prop-2-enylbenzenesulfonamide
CID 55595841
2-fluoro-5-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]-N-prop-2-enylbenzenesulfonamide
CID 55919329
4-[4-[(4-chlorophenyl)methyl]piperazine-1-carbonyl]-N-prop-2-enylbenzenesulfonamide
CID 27799353
5-[4-(1-cyano-2-methylpropyl)piperazine-1-carbonyl]-2-fluoro-N-prop-2-enylbenzenesulfonamide
CID 56586271
(3,4-dimethoxyphenyl)-[4-[(4-ethylphenyl)methyl]piperazin-1-yl]methanone
CID 1015165
[4-[[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]methyl]phenyl]-pyrrolidin-1-ylmethanone
CID 32641638
tert-butyl N-[4-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1-carbonyl]phenyl]carbamate
CID 31332475
(4-tert-butylphenyl)-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 18115931
(4-bromo-3,5-dimethoxyphenyl)-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]methanone
CID 31332615
[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-[4-(piperidin-1-ylmethyl)phenyl]methanone
CID 18115984
5-[4-(2,2-difluoroethyl)piperazine-1-carbonyl]-2-methoxy-N-methylbenzenesulfonamide
CID 49071505

Frequently Asked Questions

What is the IUPAC name of 5-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1-carbonyl]-2-fluoro-N-prop-2-enylbenzenesulfonamide?
The IUPAC name of 5-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1-carbonyl]-2-fluoro-N-prop-2-enylbenzenesulfonamide (CID 55913569) is 5-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1-carbonyl]-2-fluoro-N-prop-2-enylbenzenesulfonamide.
What is the SMILES notation for 5-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1-carbonyl]-2-fluoro-N-prop-2-enylbenzenesulfonamide?
The canonical SMILES for 5-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1-carbonyl]-2-fluoro-N-prop-2-enylbenzenesulfonamide is C=CCNS(=O)(=O)c1cc(C(=O)N2CCN(Cc3ccc(OC)c(OC)c3)CC2)ccc1F.
What is the InChIKey of 5-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1-carbonyl]-2-fluoro-N-prop-2-enylbenzenesulfonamide?
The InChIKey is SCNDBJQETPRCTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FN3O5S/c1-4-9-25-33(29,30)22-15-18(6-7-19(22)24)23(28)27-12-10-26(11-13-27)16-17-5-8-20(31-2)21(14-17)32-3/h4-8,14-15,25H,1,9-13,16H2,2-3H3.
What are the key properties of 5-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1-carbonyl]-2-fluoro-N-prop-2-enylbenzenesulfonamide?
5-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1-carbonyl]-2-fluoro-N-prop-2-enylbenzenesulfonamide has a molecular weight of 477.56 g/mol, XLogP of 2.27, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1-carbonyl]-2-fluoro-N-prop-2-enylbenzenesulfonamide is sourced from PubChem (CID 55913569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).