N-(3-chloro-4-fluorophenyl)-2-[(4-methylsulfonylpiperazin-1-yl)methyl]-3,4-dihydro-2H-quinoxaline-1-carboxamide

C21H25ClFN5O3S — CID 162489889

IUPACN-(3-chloro-4-fluorophenyl)-2-[(4-methylsulfonylpiperazin-1-yl)methyl]-3,4-dihydro-2H-quinoxaline-1-carboxamide
SMILESCS(=O)(=O)N1CCN(CC2CNc3ccccc3N2C(=O)Nc2ccc(F)c(Cl)c2)CC1
InChIInChI=1S/C21H25ClFN5O3S/c1-32(30,31)27-10-8-26(9-11-27)14-16-13-24-19-4-2-3-5-20(19)28(16)21(29)25-15-6-7-18(23)17(22)12-15/h2-7,12,16,24H,8-11,13-14H2,1H3,(H,25,29)
InChIKeyGLEIGZSEKIQORH-UHFFFAOYSA-N
MW481.98 g/mol
LogP2.89
Rot. Bonds4

About N-(3-chloro-4-fluorophenyl)-2-[(4-methylsulfonylpiperazin-1-yl)methyl]-3,4-dihydro-2H-quinoxaline-1-carboxamide

N-(3-chloro-4-fluorophenyl)-2-[(4-methylsulfonylpiperazin-1-yl)methyl]-3,4-dihydro-2H-quinoxaline-1-carboxamide (PubChem CID 162489889) has the molecular formula C21H25ClFN5O3S and a molecular weight of 481.98 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-2-[(4-methylsulfonylpiperazin-1-yl)methyl]-3,4-dihydro-2H-quinoxaline-1-carboxamide.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-2-[(4-methylsulfonylpiperazin-1-yl)methyl]-3,4-dihydro-2H-quinoxaline-1-carboxamide
PubChem CID162489889
Molecular FormulaC21H25ClFN5O3S
Molecular Weight481.98 g/mol
Exact Mass481.14
IUPAC NameN-(3-chloro-4-fluorophenyl)-2-[(4-methylsulfonylpiperazin-1-yl)methyl]-3,4-dihydro-2H-quinoxaline-1-carboxamide
SMILESCS(=O)(=O)N1CCN(CC2CNc3ccccc3N2C(=O)Nc2ccc(F)c(Cl)c2)CC1
InChIInChI=1S/C21H25ClFN5O3S/c1-32(30,31)27-10-8-26(9-11-27)14-16-13-24-19-4-2-3-5-20(19)28(16)21(29)25-15-6-7-18(23)17(22)12-15/h2-7,12,16,24H,8-11,13-14H2,1H3,(H,25,29)
InChIKeyGLEIGZSEKIQORH-UHFFFAOYSA-N
XLogP2.89
TPSA84.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.98
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-2-[(4-methylsulfonylpiperazin-1-yl)methyl]-3,4-dihydro-2H-quinoxaline-1-carboxamide?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-2-[(4-methylsulfonylpiperazin-1-yl)methyl]-3,4-dihydro-2H-quinoxaline-1-carboxamide (CID 162489889) is N-(3-chloro-4-fluorophenyl)-2-[(4-methylsulfonylpiperazin-1-yl)methyl]-3,4-dihydro-2H-quinoxaline-1-carboxamide.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-2-[(4-methylsulfonylpiperazin-1-yl)methyl]-3,4-dihydro-2H-quinoxaline-1-carboxamide?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-2-[(4-methylsulfonylpiperazin-1-yl)methyl]-3,4-dihydro-2H-quinoxaline-1-carboxamide is CS(=O)(=O)N1CCN(CC2CNc3ccccc3N2C(=O)Nc2ccc(F)c(Cl)c2)CC1.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-2-[(4-methylsulfonylpiperazin-1-yl)methyl]-3,4-dihydro-2H-quinoxaline-1-carboxamide?
The InChIKey is GLEIGZSEKIQORH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClFN5O3S/c1-32(30,31)27-10-8-26(9-11-27)14-16-13-24-19-4-2-3-5-20(19)28(16)21(29)25-15-6-7-18(23)17(22)12-15/h2-7,12,16,24H,8-11,13-14H2,1H3,(H,25,29).
What are the key properties of N-(3-chloro-4-fluorophenyl)-2-[(4-methylsulfonylpiperazin-1-yl)methyl]-3,4-dihydro-2H-quinoxaline-1-carboxamide?
N-(3-chloro-4-fluorophenyl)-2-[(4-methylsulfonylpiperazin-1-yl)methyl]-3,4-dihydro-2H-quinoxaline-1-carboxamide has a molecular weight of 481.98 g/mol, XLogP of 2.89, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-2-[(4-methylsulfonylpiperazin-1-yl)methyl]-3,4-dihydro-2H-quinoxaline-1-carboxamide is sourced from PubChem (CID 162489889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).