(4-chlorophenyl)sulfonyl-[3-[3-(3-methylbutyl)imidazol-3-ium-1-yl]quinoxalin-2-yl]azanide

C22H22ClN5O2S — CID 1420601

IUPAC(4-chlorophenyl)sulfonyl-[3-[3-(3-methylbutyl)imidazol-3-ium-1-yl]quinoxalin-2-yl]azanide
SMILESCC(C)CC[n+]1ccn(-c2nc3ccccc3nc2[N-]S(=O)(=O)c2ccc(Cl)cc2)c1
InChIInChI=1S/C22H22ClN5O2S/c1-16(2)11-12-27-13-14-28(15-27)22-21(24-19-5-3-4-6-20(19)25-22)26-31(29,30)18-9-7-17(23)8-10-18/h3-10,13-16H,11-12H2,1-2H3
InChIKeyDEQFJWBVUSTABV-UHFFFAOYSA-N
MW455.97 g/mol
LogP4.80
Rot. Bonds7

About (4-chlorophenyl)sulfonyl-[3-[3-(3-methylbutyl)imidazol-3-ium-1-yl]quinoxalin-2-yl]azanide

(4-chlorophenyl)sulfonyl-[3-[3-(3-methylbutyl)imidazol-3-ium-1-yl]quinoxalin-2-yl]azanide (PubChem CID 1420601) has the molecular formula C22H22ClN5O2S and a molecular weight of 455.97 g/mol. Its IUPAC name is (4-chlorophenyl)sulfonyl-[3-[3-(3-methylbutyl)imidazol-3-ium-1-yl]quinoxalin-2-yl]azanide.

Molecular Properties

Compound Name(4-chlorophenyl)sulfonyl-[3-[3-(3-methylbutyl)imidazol-3-ium-1-yl]quinoxalin-2-yl]azanide
PubChem CID1420601
Molecular FormulaC22H22ClN5O2S
Molecular Weight455.97 g/mol
Exact Mass455.12
IUPAC Name(4-chlorophenyl)sulfonyl-[3-[3-(3-methylbutyl)imidazol-3-ium-1-yl]quinoxalin-2-yl]azanide
SMILESCC(C)CC[n+]1ccn(-c2nc3ccccc3nc2[N-]S(=O)(=O)c2ccc(Cl)cc2)c1
InChIInChI=1S/C22H22ClN5O2S/c1-16(2)11-12-27-13-14-28(15-27)22-21(24-19-5-3-4-6-20(19)25-22)26-31(29,30)18-9-7-17(23)8-10-18/h3-10,13-16H,11-12H2,1-2H3
InChIKeyDEQFJWBVUSTABV-UHFFFAOYSA-N
XLogP4.80
TPSA82.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.97
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)sulfonyl-[3-[3-(3-methylbutyl)imidazol-3-ium-1-yl]quinoxalin-2-yl]azanide?
The IUPAC name of (4-chlorophenyl)sulfonyl-[3-[3-(3-methylbutyl)imidazol-3-ium-1-yl]quinoxalin-2-yl]azanide (CID 1420601) is (4-chlorophenyl)sulfonyl-[3-[3-(3-methylbutyl)imidazol-3-ium-1-yl]quinoxalin-2-yl]azanide.
What is the SMILES notation for (4-chlorophenyl)sulfonyl-[3-[3-(3-methylbutyl)imidazol-3-ium-1-yl]quinoxalin-2-yl]azanide?
The canonical SMILES for (4-chlorophenyl)sulfonyl-[3-[3-(3-methylbutyl)imidazol-3-ium-1-yl]quinoxalin-2-yl]azanide is CC(C)CC[n+]1ccn(-c2nc3ccccc3nc2[N-]S(=O)(=O)c2ccc(Cl)cc2)c1.
What is the InChIKey of (4-chlorophenyl)sulfonyl-[3-[3-(3-methylbutyl)imidazol-3-ium-1-yl]quinoxalin-2-yl]azanide?
The InChIKey is DEQFJWBVUSTABV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN5O2S/c1-16(2)11-12-27-13-14-28(15-27)22-21(24-19-5-3-4-6-20(19)25-22)26-31(29,30)18-9-7-17(23)8-10-18/h3-10,13-16H,11-12H2,1-2H3.
What are the key properties of (4-chlorophenyl)sulfonyl-[3-[3-(3-methylbutyl)imidazol-3-ium-1-yl]quinoxalin-2-yl]azanide?
(4-chlorophenyl)sulfonyl-[3-[3-(3-methylbutyl)imidazol-3-ium-1-yl]quinoxalin-2-yl]azanide has a molecular weight of 455.97 g/mol, XLogP of 4.80, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)sulfonyl-[3-[3-(3-methylbutyl)imidazol-3-ium-1-yl]quinoxalin-2-yl]azanide is sourced from PubChem (CID 1420601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).