N-[(2-chlorophenyl)methyl]-4-fluoro-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide

C19H21ClFN3O3S — CID 20934322

IUPACN-[(2-chlorophenyl)methyl]-4-fluoro-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide
SMILESO=C(CN(Cc1ccccc1Cl)S(=O)(=O)c1ccc(F)cc1)N1CCNCC1
InChIInChI=1S/C19H21ClFN3O3S/c20-18-4-2-1-3-15(18)13-24(14-19(25)23-11-9-22-10-12-23)28(26,27)17-7-5-16(21)6-8-17/h1-8,22H,9-14H2
InChIKeyHVGCDCGWBKBLDY-UHFFFAOYSA-N
MW425.91 g/mol
LogP2.10
Rot. Bonds6

About N-[(2-chlorophenyl)methyl]-4-fluoro-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide

N-[(2-chlorophenyl)methyl]-4-fluoro-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide (PubChem CID 20934322) has the molecular formula C19H21ClFN3O3S and a molecular weight of 425.91 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-4-fluoro-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[(2-chlorophenyl)methyl]-4-fluoro-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide
PubChem CID20934322
Molecular FormulaC19H21ClFN3O3S
Molecular Weight425.91 g/mol
Exact Mass425.10
IUPAC NameN-[(2-chlorophenyl)methyl]-4-fluoro-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide
SMILESO=C(CN(Cc1ccccc1Cl)S(=O)(=O)c1ccc(F)cc1)N1CCNCC1
InChIInChI=1S/C19H21ClFN3O3S/c20-18-4-2-1-3-15(18)13-24(14-19(25)23-11-9-22-10-12-23)28(26,27)17-7-5-16(21)6-8-17/h1-8,22H,9-14H2
InChIKeyHVGCDCGWBKBLDY-UHFFFAOYSA-N
XLogP2.10
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.91
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorophenyl)methyl]-4-fluoro-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide?
The IUPAC name of N-[(2-chlorophenyl)methyl]-4-fluoro-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide (CID 20934322) is N-[(2-chlorophenyl)methyl]-4-fluoro-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide.
What is the SMILES notation for N-[(2-chlorophenyl)methyl]-4-fluoro-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide?
The canonical SMILES for N-[(2-chlorophenyl)methyl]-4-fluoro-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide is O=C(CN(Cc1ccccc1Cl)S(=O)(=O)c1ccc(F)cc1)N1CCNCC1.
What is the InChIKey of N-[(2-chlorophenyl)methyl]-4-fluoro-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide?
The InChIKey is HVGCDCGWBKBLDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClFN3O3S/c20-18-4-2-1-3-15(18)13-24(14-19(25)23-11-9-22-10-12-23)28(26,27)17-7-5-16(21)6-8-17/h1-8,22H,9-14H2.
What are the key properties of N-[(2-chlorophenyl)methyl]-4-fluoro-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide?
N-[(2-chlorophenyl)methyl]-4-fluoro-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide has a molecular weight of 425.91 g/mol, XLogP of 2.10, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chlorophenyl)methyl]-4-fluoro-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide is sourced from PubChem (CID 20934322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).