N-[2-chloro-4,5-difluoro-3-[3-(2-methylimidazol-1-yl)quinoxaline-6-carbonyl]phenyl]propane-1-sulfonamide

C22H18ClF2N5O3S — CID 71506586

IUPACN-[2-chloro-4,5-difluoro-3-[3-(2-methylimidazol-1-yl)quinoxaline-6-carbonyl]phenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1cc(F)c(F)c(C(=O)c2ccc3ncc(-n4ccnc4C)nc3c2)c1Cl
InChIInChI=1S/C22H18ClF2N5O3S/c1-3-8-34(32,33)29-17-10-14(24)21(25)19(20(17)23)22(31)13-4-5-15-16(9-13)28-18(11-27-15)30-7-6-26-12(30)2/h4-7,9-11,29H,3,8H2,1-2H3
InChIKeyRFCIZUWPVNVBDZ-UHFFFAOYSA-N
MW505.93 g/mol
LogP4.44
Rot. Bonds7

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

N-[2-chloro-4,5-difluoro-3-[3-(2-methylimidazol-1-yl)quinoxaline-6-carbonyl]phenyl]propane-1-sulfonamide (PubChem CID 71506586) has the molecular formula C22H18ClF2N5O3S and a molecular weight of 505.93 g/mol. Its IUPAC name is N-[2-chloro-4,5-difluoro-3-[3-(2-methylimidazol-1-yl)quinoxaline-6-carbonyl]phenyl]propane-1-sulfonamide.

Molecular Properties

Compound NameN-[2-chloro-4,5-difluoro-3-[3-(2-methylimidazol-1-yl)quinoxaline-6-carbonyl]phenyl]propane-1-sulfonamide
PubChem CID71506586
Molecular FormulaC22H18ClF2N5O3S
Molecular Weight505.93 g/mol
Exact Mass505.08
IUPAC NameN-[2-chloro-4,5-difluoro-3-[3-(2-methylimidazol-1-yl)quinoxaline-6-carbonyl]phenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1cc(F)c(F)c(C(=O)c2ccc3ncc(-n4ccnc4C)nc3c2)c1Cl
InChIInChI=1S/C22H18ClF2N5O3S/c1-3-8-34(32,33)29-17-10-14(24)21(25)19(20(17)23)22(31)13-4-5-15-16(9-13)28-18(11-27-15)30-7-6-26-12(30)2/h4-7,9-11,29H,3,8H2,1-2H3
InChIKeyRFCIZUWPVNVBDZ-UHFFFAOYSA-N
XLogP4.44
TPSA106.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.93
LogP ≤ 54.44
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-(2-methylimidazol-1-yl)quinoxaline-6-carbonyl]phenyl]propane-1-sulfonamide?
The IUPAC name of N-[2-chloro-4,5-difluoro-3-[3-(2-methylimidazol-1-yl)quinoxaline-6-carbonyl]phenyl]propane-1-sulfonamide (CID 71506586) is N-[2-chloro-4,5-difluoro-3-[3-(2-methylimidazol-1-yl)quinoxaline-6-carbonyl]phenyl]propane-1-sulfonamide.
What is the SMILES notation for N-[2-chloro-4,5-difluoro-3-[3-(2-methylimidazol-1-yl)quinoxaline-6-carbonyl]phenyl]propane-1-sulfonamide?
The canonical SMILES for N-[2-chloro-4,5-difluoro-3-[3-(2-methylimidazol-1-yl)quinoxaline-6-carbonyl]phenyl]propane-1-sulfonamide is CCCS(=O)(=O)Nc1cc(F)c(F)c(C(=O)c2ccc3ncc(-n4ccnc4C)nc3c2)c1Cl.
What is the InChIKey of N-[2-chloro-4,5-difluoro-3-[3-(2-methylimidazol-1-yl)quinoxaline-6-carbonyl]phenyl]propane-1-sulfonamide?
The InChIKey is RFCIZUWPVNVBDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClF2N5O3S/c1-3-8-34(32,33)29-17-10-14(24)21(25)19(20(17)23)22(31)13-4-5-15-16(9-13)28-18(11-27-15)30-7-6-26-12(30)2/h4-7,9-11,29H,3,8H2,1-2H3.
What are the key properties of N-[2-chloro-4,5-difluoro-3-[3-(2-methylimidazol-1-yl)quinoxaline-6-carbonyl]phenyl]propane-1-sulfonamide?
N-[2-chloro-4,5-difluoro-3-[3-(2-methylimidazol-1-yl)quinoxaline-6-carbonyl]phenyl]propane-1-sulfonamide has a molecular weight of 505.93 g/mol, XLogP of 4.44, 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-(2-methylimidazol-1-yl)quinoxaline-6-carbonyl]phenyl]propane-1-sulfonamide is sourced from PubChem (CID 71506586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).