N-[3-[(4-acetylpiperazin-1-yl)methyl]phenyl]-N-[[2-fluoro-4-(hydrazinecarbonyl)phenyl]methyl]ethanesulfonamide

C23H30FN5O4S — CID 126506884

IUPACN-[3-[(4-acetylpiperazin-1-yl)methyl]phenyl]-N-[[2-fluoro-4-(hydrazinecarbonyl)phenyl]methyl]ethanesulfonamide
SMILESCCS(=O)(=O)N(Cc1ccc(C(=O)NN)cc1F)c1cccc(CN2CCN(C(C)=O)CC2)c1
InChIInChI=1S/C23H30FN5O4S/c1-3-34(32,33)29(16-20-8-7-19(14-22(20)24)23(31)26-25)21-6-4-5-18(13-21)15-27-9-11-28(12-10-27)17(2)30/h4-8,13-14H,3,9-12,15-16,25H2,1-2H3,(H,26,31)
InChIKeyHPZVQQNIXGOGMQ-UHFFFAOYSA-N
MW491.59 g/mol
LogP1.45
Rot. Bonds8

About N-[3-[(4-acetylpiperazin-1-yl)methyl]phenyl]-N-[[2-fluoro-4-(hydrazinecarbonyl)phenyl]methyl]ethanesulfonamide

N-[3-[(4-acetylpiperazin-1-yl)methyl]phenyl]-N-[[2-fluoro-4-(hydrazinecarbonyl)phenyl]methyl]ethanesulfonamide (PubChem CID 126506884) has the molecular formula C23H30FN5O4S and a molecular weight of 491.59 g/mol. Its IUPAC name is N-[3-[(4-acetylpiperazin-1-yl)methyl]phenyl]-N-[[2-fluoro-4-(hydrazinecarbonyl)phenyl]methyl]ethanesulfonamide.

Molecular Properties

Compound NameN-[3-[(4-acetylpiperazin-1-yl)methyl]phenyl]-N-[[2-fluoro-4-(hydrazinecarbonyl)phenyl]methyl]ethanesulfonamide
PubChem CID126506884
Molecular FormulaC23H30FN5O4S
Molecular Weight491.59 g/mol
Exact Mass491.20
IUPAC NameN-[3-[(4-acetylpiperazin-1-yl)methyl]phenyl]-N-[[2-fluoro-4-(hydrazinecarbonyl)phenyl]methyl]ethanesulfonamide
SMILESCCS(=O)(=O)N(Cc1ccc(C(=O)NN)cc1F)c1cccc(CN2CCN(C(C)=O)CC2)c1
InChIInChI=1S/C23H30FN5O4S/c1-3-34(32,33)29(16-20-8-7-19(14-22(20)24)23(31)26-25)21-6-4-5-18(13-21)15-27-9-11-28(12-10-27)17(2)30/h4-8,13-14H,3,9-12,15-16,25H2,1-2H3,(H,26,31)
InChIKeyHPZVQQNIXGOGMQ-UHFFFAOYSA-N
XLogP1.45
TPSA116.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.59
LogP ≤ 51.45
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-[3-[(4-acetylpiperazin-1-yl)methyl]phenyl]-N-[[2-fluoro-4-(hydrazinecarbonyl)phenyl]methyl]ethanesulfonamide?
The IUPAC name of N-[3-[(4-acetylpiperazin-1-yl)methyl]phenyl]-N-[[2-fluoro-4-(hydrazinecarbonyl)phenyl]methyl]ethanesulfonamide (CID 126506884) is N-[3-[(4-acetylpiperazin-1-yl)methyl]phenyl]-N-[[2-fluoro-4-(hydrazinecarbonyl)phenyl]methyl]ethanesulfonamide.
What is the SMILES notation for N-[3-[(4-acetylpiperazin-1-yl)methyl]phenyl]-N-[[2-fluoro-4-(hydrazinecarbonyl)phenyl]methyl]ethanesulfonamide?
The canonical SMILES for N-[3-[(4-acetylpiperazin-1-yl)methyl]phenyl]-N-[[2-fluoro-4-(hydrazinecarbonyl)phenyl]methyl]ethanesulfonamide is CCS(=O)(=O)N(Cc1ccc(C(=O)NN)cc1F)c1cccc(CN2CCN(C(C)=O)CC2)c1.
What is the InChIKey of N-[3-[(4-acetylpiperazin-1-yl)methyl]phenyl]-N-[[2-fluoro-4-(hydrazinecarbonyl)phenyl]methyl]ethanesulfonamide?
The InChIKey is HPZVQQNIXGOGMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30FN5O4S/c1-3-34(32,33)29(16-20-8-7-19(14-22(20)24)23(31)26-25)21-6-4-5-18(13-21)15-27-9-11-28(12-10-27)17(2)30/h4-8,13-14H,3,9-12,15-16,25H2,1-2H3,(H,26,31).
What are the key properties of N-[3-[(4-acetylpiperazin-1-yl)methyl]phenyl]-N-[[2-fluoro-4-(hydrazinecarbonyl)phenyl]methyl]ethanesulfonamide?
N-[3-[(4-acetylpiperazin-1-yl)methyl]phenyl]-N-[[2-fluoro-4-(hydrazinecarbonyl)phenyl]methyl]ethanesulfonamide has a molecular weight of 491.59 g/mol, XLogP of 1.45, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(4-acetylpiperazin-1-yl)methyl]phenyl]-N-[[2-fluoro-4-(hydrazinecarbonyl)phenyl]methyl]ethanesulfonamide is sourced from PubChem (CID 126506884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).