N-[2-chloro-4,5-difluoro-3-(3-imidazol-1-ylquinoxaline-6-carbonyl)phenyl]propane-1-sulfonamide

C21H16ClF2N5O3S — CID 71506587

IUPACN-[2-chloro-4,5-difluoro-3-(3-imidazol-1-ylquinoxaline-6-carbonyl)phenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1cc(F)c(F)c(C(=O)c2ccc3ncc(-n4ccnc4)nc3c2)c1Cl
InChIInChI=1S/C21H16ClF2N5O3S/c1-2-7-33(31,32)28-16-9-13(23)20(24)18(19(16)22)21(30)12-3-4-14-15(8-12)27-17(10-26-14)29-6-5-25-11-29/h3-6,8-11,28H,2,7H2,1H3
InChIKeyJOPTWHUTDBFMJI-UHFFFAOYSA-N
MW491.91 g/mol
LogP4.13
Rot. Bonds7

About N-[2-chloro-4,5-difluoro-3-(3-imidazol-1-ylquinoxaline-6-carbonyl)phenyl]propane-1-sulfonamide

N-[2-chloro-4,5-difluoro-3-(3-imidazol-1-ylquinoxaline-6-carbonyl)phenyl]propane-1-sulfonamide (PubChem CID 71506587) has the molecular formula C21H16ClF2N5O3S and a molecular weight of 491.91 g/mol. Its IUPAC name is N-[2-chloro-4,5-difluoro-3-(3-imidazol-1-ylquinoxaline-6-carbonyl)phenyl]propane-1-sulfonamide.

Molecular Properties

Compound NameN-[2-chloro-4,5-difluoro-3-(3-imidazol-1-ylquinoxaline-6-carbonyl)phenyl]propane-1-sulfonamide
PubChem CID71506587
Molecular FormulaC21H16ClF2N5O3S
Molecular Weight491.91 g/mol
Exact Mass491.06
IUPAC NameN-[2-chloro-4,5-difluoro-3-(3-imidazol-1-ylquinoxaline-6-carbonyl)phenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1cc(F)c(F)c(C(=O)c2ccc3ncc(-n4ccnc4)nc3c2)c1Cl
InChIInChI=1S/C21H16ClF2N5O3S/c1-2-7-33(31,32)28-16-9-13(23)20(24)18(19(16)22)21(30)12-3-4-14-15(8-12)27-17(10-26-14)29-6-5-25-11-29/h3-6,8-11,28H,2,7H2,1H3
InChIKeyJOPTWHUTDBFMJI-UHFFFAOYSA-N
XLogP4.13
TPSA106.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.91
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-4,5-difluoro-3-(3-imidazol-1-ylquinoxaline-6-carbonyl)phenyl]propane-1-sulfonamide?
The IUPAC name of N-[2-chloro-4,5-difluoro-3-(3-imidazol-1-ylquinoxaline-6-carbonyl)phenyl]propane-1-sulfonamide (CID 71506587) is N-[2-chloro-4,5-difluoro-3-(3-imidazol-1-ylquinoxaline-6-carbonyl)phenyl]propane-1-sulfonamide.
What is the SMILES notation for N-[2-chloro-4,5-difluoro-3-(3-imidazol-1-ylquinoxaline-6-carbonyl)phenyl]propane-1-sulfonamide?
The canonical SMILES for N-[2-chloro-4,5-difluoro-3-(3-imidazol-1-ylquinoxaline-6-carbonyl)phenyl]propane-1-sulfonamide is CCCS(=O)(=O)Nc1cc(F)c(F)c(C(=O)c2ccc3ncc(-n4ccnc4)nc3c2)c1Cl.
What is the InChIKey of N-[2-chloro-4,5-difluoro-3-(3-imidazol-1-ylquinoxaline-6-carbonyl)phenyl]propane-1-sulfonamide?
The InChIKey is JOPTWHUTDBFMJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClF2N5O3S/c1-2-7-33(31,32)28-16-9-13(23)20(24)18(19(16)22)21(30)12-3-4-14-15(8-12)27-17(10-26-14)29-6-5-25-11-29/h3-6,8-11,28H,2,7H2,1H3.
What are the key properties of N-[2-chloro-4,5-difluoro-3-(3-imidazol-1-ylquinoxaline-6-carbonyl)phenyl]propane-1-sulfonamide?
N-[2-chloro-4,5-difluoro-3-(3-imidazol-1-ylquinoxaline-6-carbonyl)phenyl]propane-1-sulfonamide has a molecular weight of 491.91 g/mol, XLogP of 4.13, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-4,5-difluoro-3-(3-imidazol-1-ylquinoxaline-6-carbonyl)phenyl]propane-1-sulfonamide is sourced from PubChem (CID 71506587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).