N-[4-chloro-2-fluoro-3-(3-pyrrolidin-1-ylquinoxaline-6-carbonyl)phenyl]propane-1-sulfonamide

C22H22ClFN4O3S — CID 71537325

IUPACN-[4-chloro-2-fluoro-3-(3-pyrrolidin-1-ylquinoxaline-6-carbonyl)phenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1ccc(Cl)c(C(=O)c2ccc3ncc(N4CCCC4)nc3c2)c1F
InChIInChI=1S/C22H22ClFN4O3S/c1-2-11-32(30,31)27-17-8-6-15(23)20(21(17)24)22(29)14-5-7-16-18(12-14)26-19(13-25-16)28-9-3-4-10-28/h5-8,12-13,27H,2-4,9-11H2,1H3
InChIKeyXQQQHYUKGFJWMO-UHFFFAOYSA-N
MW476.96 g/mol
LogP4.41
Rot. Bonds7

About N-[4-chloro-2-fluoro-3-(3-pyrrolidin-1-ylquinoxaline-6-carbonyl)phenyl]propane-1-sulfonamide

N-[4-chloro-2-fluoro-3-(3-pyrrolidin-1-ylquinoxaline-6-carbonyl)phenyl]propane-1-sulfonamide (PubChem CID 71537325) has the molecular formula C22H22ClFN4O3S and a molecular weight of 476.96 g/mol. Its IUPAC name is N-[4-chloro-2-fluoro-3-(3-pyrrolidin-1-ylquinoxaline-6-carbonyl)phenyl]propane-1-sulfonamide.

Molecular Properties

Compound NameN-[4-chloro-2-fluoro-3-(3-pyrrolidin-1-ylquinoxaline-6-carbonyl)phenyl]propane-1-sulfonamide
PubChem CID71537325
Molecular FormulaC22H22ClFN4O3S
Molecular Weight476.96 g/mol
Exact Mass476.11
IUPAC NameN-[4-chloro-2-fluoro-3-(3-pyrrolidin-1-ylquinoxaline-6-carbonyl)phenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1ccc(Cl)c(C(=O)c2ccc3ncc(N4CCCC4)nc3c2)c1F
InChIInChI=1S/C22H22ClFN4O3S/c1-2-11-32(30,31)27-17-8-6-15(23)20(21(17)24)22(29)14-5-7-16-18(12-14)26-19(13-25-16)28-9-3-4-10-28/h5-8,12-13,27H,2-4,9-11H2,1H3
InChIKeyXQQQHYUKGFJWMO-UHFFFAOYSA-N
XLogP4.41
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.96
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-2-fluoro-3-(3-pyrrolidin-1-ylquinoxaline-6-carbonyl)phenyl]propane-1-sulfonamide?
The IUPAC name of N-[4-chloro-2-fluoro-3-(3-pyrrolidin-1-ylquinoxaline-6-carbonyl)phenyl]propane-1-sulfonamide (CID 71537325) is N-[4-chloro-2-fluoro-3-(3-pyrrolidin-1-ylquinoxaline-6-carbonyl)phenyl]propane-1-sulfonamide.
What is the SMILES notation for N-[4-chloro-2-fluoro-3-(3-pyrrolidin-1-ylquinoxaline-6-carbonyl)phenyl]propane-1-sulfonamide?
The canonical SMILES for N-[4-chloro-2-fluoro-3-(3-pyrrolidin-1-ylquinoxaline-6-carbonyl)phenyl]propane-1-sulfonamide is CCCS(=O)(=O)Nc1ccc(Cl)c(C(=O)c2ccc3ncc(N4CCCC4)nc3c2)c1F.
What is the InChIKey of N-[4-chloro-2-fluoro-3-(3-pyrrolidin-1-ylquinoxaline-6-carbonyl)phenyl]propane-1-sulfonamide?
The InChIKey is XQQQHYUKGFJWMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClFN4O3S/c1-2-11-32(30,31)27-17-8-6-15(23)20(21(17)24)22(29)14-5-7-16-18(12-14)26-19(13-25-16)28-9-3-4-10-28/h5-8,12-13,27H,2-4,9-11H2,1H3.
What are the key properties of N-[4-chloro-2-fluoro-3-(3-pyrrolidin-1-ylquinoxaline-6-carbonyl)phenyl]propane-1-sulfonamide?
N-[4-chloro-2-fluoro-3-(3-pyrrolidin-1-ylquinoxaline-6-carbonyl)phenyl]propane-1-sulfonamide has a molecular weight of 476.96 g/mol, XLogP of 4.41, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-2-fluoro-3-(3-pyrrolidin-1-ylquinoxaline-6-carbonyl)phenyl]propane-1-sulfonamide is sourced from PubChem (CID 71537325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).