N-[[2-fluoro-4-(hydrazinecarbonyl)phenyl]methyl]-3-(4-methylpiperazin-1-yl)-N-phenylpropane-1-sulfonamide

C22H30FN5O3S — CID 126507293

IUPACN-[[2-fluoro-4-(hydrazinecarbonyl)phenyl]methyl]-3-(4-methylpiperazin-1-yl)-N-phenylpropane-1-sulfonamide
SMILESCN1CCN(CCCS(=O)(=O)N(Cc2ccc(C(=O)NN)cc2F)c2ccccc2)CC1
InChIInChI=1S/C22H30FN5O3S/c1-26-11-13-27(14-12-26)10-5-15-32(30,31)28(20-6-3-2-4-7-20)17-19-9-8-18(16-21(19)23)22(29)25-24/h2-4,6-9,16H,5,10-15,17,24H2,1H3,(H,25,29)
InChIKeySLCNRBZXNXYDDE-UHFFFAOYSA-N
MW463.58 g/mol
LogP1.40
Rot. Bonds9

About N-[[2-fluoro-4-(hydrazinecarbonyl)phenyl]methyl]-3-(4-methylpiperazin-1-yl)-N-phenylpropane-1-sulfonamide

N-[[2-fluoro-4-(hydrazinecarbonyl)phenyl]methyl]-3-(4-methylpiperazin-1-yl)-N-phenylpropane-1-sulfonamide (PubChem CID 126507293) has the molecular formula C22H30FN5O3S and a molecular weight of 463.58 g/mol. Its IUPAC name is N-[[2-fluoro-4-(hydrazinecarbonyl)phenyl]methyl]-3-(4-methylpiperazin-1-yl)-N-phenylpropane-1-sulfonamide.

Molecular Properties

Compound NameN-[[2-fluoro-4-(hydrazinecarbonyl)phenyl]methyl]-3-(4-methylpiperazin-1-yl)-N-phenylpropane-1-sulfonamide
PubChem CID126507293
Molecular FormulaC22H30FN5O3S
Molecular Weight463.58 g/mol
Exact Mass463.21
IUPAC NameN-[[2-fluoro-4-(hydrazinecarbonyl)phenyl]methyl]-3-(4-methylpiperazin-1-yl)-N-phenylpropane-1-sulfonamide
SMILESCN1CCN(CCCS(=O)(=O)N(Cc2ccc(C(=O)NN)cc2F)c2ccccc2)CC1
InChIInChI=1S/C22H30FN5O3S/c1-26-11-13-27(14-12-26)10-5-15-32(30,31)28(20-6-3-2-4-7-20)17-19-9-8-18(16-21(19)23)22(29)25-24/h2-4,6-9,16H,5,10-15,17,24H2,1H3,(H,25,29)
InChIKeySLCNRBZXNXYDDE-UHFFFAOYSA-N
XLogP1.40
TPSA98.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.58
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[2-fluoro-4-(hydrazinecarbonyl)phenyl]methyl]-3-(4-methylpiperazin-1-yl)-N-phenylpropane-1-sulfonamide?
The IUPAC name of N-[[2-fluoro-4-(hydrazinecarbonyl)phenyl]methyl]-3-(4-methylpiperazin-1-yl)-N-phenylpropane-1-sulfonamide (CID 126507293) is N-[[2-fluoro-4-(hydrazinecarbonyl)phenyl]methyl]-3-(4-methylpiperazin-1-yl)-N-phenylpropane-1-sulfonamide.
What is the SMILES notation for N-[[2-fluoro-4-(hydrazinecarbonyl)phenyl]methyl]-3-(4-methylpiperazin-1-yl)-N-phenylpropane-1-sulfonamide?
The canonical SMILES for N-[[2-fluoro-4-(hydrazinecarbonyl)phenyl]methyl]-3-(4-methylpiperazin-1-yl)-N-phenylpropane-1-sulfonamide is CN1CCN(CCCS(=O)(=O)N(Cc2ccc(C(=O)NN)cc2F)c2ccccc2)CC1.
What is the InChIKey of N-[[2-fluoro-4-(hydrazinecarbonyl)phenyl]methyl]-3-(4-methylpiperazin-1-yl)-N-phenylpropane-1-sulfonamide?
The InChIKey is SLCNRBZXNXYDDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30FN5O3S/c1-26-11-13-27(14-12-26)10-5-15-32(30,31)28(20-6-3-2-4-7-20)17-19-9-8-18(16-21(19)23)22(29)25-24/h2-4,6-9,16H,5,10-15,17,24H2,1H3,(H,25,29).
What are the key properties of N-[[2-fluoro-4-(hydrazinecarbonyl)phenyl]methyl]-3-(4-methylpiperazin-1-yl)-N-phenylpropane-1-sulfonamide?
N-[[2-fluoro-4-(hydrazinecarbonyl)phenyl]methyl]-3-(4-methylpiperazin-1-yl)-N-phenylpropane-1-sulfonamide has a molecular weight of 463.58 g/mol, XLogP of 1.40, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-fluoro-4-(hydrazinecarbonyl)phenyl]methyl]-3-(4-methylpiperazin-1-yl)-N-phenylpropane-1-sulfonamide is sourced from PubChem (CID 126507293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).