2-phenyl-3-[4-(2,4,5-trichlorophenyl)sulfonyl-1,4-diazepan-1-yl]quinoxaline

C25H21Cl3N4O2S — CID 46093699

IUPAC2-phenyl-3-[4-(2,4,5-trichlorophenyl)sulfonyl-1,4-diazepan-1-yl]quinoxaline
SMILESO=S(=O)(c1cc(Cl)c(Cl)cc1Cl)N1CCCN(c2nc3ccccc3nc2-c2ccccc2)CC1
InChIInChI=1S/C25H21Cl3N4O2S/c26-18-15-20(28)23(16-19(18)27)35(33,34)32-12-6-11-31(13-14-32)25-24(17-7-2-1-3-8-17)29-21-9-4-5-10-22(21)30-25/h1-5,7-10,15-16H,6,11-14H2
InChIKeyDJCOJBOSJZGMMW-UHFFFAOYSA-N
MW547.90 g/mol
LogP6.16
Rot. Bonds4

About 2-phenyl-3-[4-(2,4,5-trichlorophenyl)sulfonyl-1,4-diazepan-1-yl]quinoxaline

2-phenyl-3-[4-(2,4,5-trichlorophenyl)sulfonyl-1,4-diazepan-1-yl]quinoxaline (PubChem CID 46093699) has the molecular formula C25H21Cl3N4O2S and a molecular weight of 547.90 g/mol. Its IUPAC name is 2-phenyl-3-[4-(2,4,5-trichlorophenyl)sulfonyl-1,4-diazepan-1-yl]quinoxaline.

Molecular Properties

Compound Name2-phenyl-3-[4-(2,4,5-trichlorophenyl)sulfonyl-1,4-diazepan-1-yl]quinoxaline
PubChem CID46093699
Molecular FormulaC25H21Cl3N4O2S
Molecular Weight547.90 g/mol
Exact Mass546.05
IUPAC Name2-phenyl-3-[4-(2,4,5-trichlorophenyl)sulfonyl-1,4-diazepan-1-yl]quinoxaline
SMILESO=S(=O)(c1cc(Cl)c(Cl)cc1Cl)N1CCCN(c2nc3ccccc3nc2-c2ccccc2)CC1
InChIInChI=1S/C25H21Cl3N4O2S/c26-18-15-20(28)23(16-19(18)27)35(33,34)32-12-6-11-31(13-14-32)25-24(17-7-2-1-3-8-17)29-21-9-4-5-10-22(21)30-25/h1-5,7-10,15-16H,6,11-14H2
InChIKeyDJCOJBOSJZGMMW-UHFFFAOYSA-N
XLogP6.16
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.90
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 2-phenyl-3-[4-(2,4,5-trichlorophenyl)sulfonyl-1,4-diazepan-1-yl]quinoxaline?
The IUPAC name of 2-phenyl-3-[4-(2,4,5-trichlorophenyl)sulfonyl-1,4-diazepan-1-yl]quinoxaline (CID 46093699) is 2-phenyl-3-[4-(2,4,5-trichlorophenyl)sulfonyl-1,4-diazepan-1-yl]quinoxaline.
What is the SMILES notation for 2-phenyl-3-[4-(2,4,5-trichlorophenyl)sulfonyl-1,4-diazepan-1-yl]quinoxaline?
The canonical SMILES for 2-phenyl-3-[4-(2,4,5-trichlorophenyl)sulfonyl-1,4-diazepan-1-yl]quinoxaline is O=S(=O)(c1cc(Cl)c(Cl)cc1Cl)N1CCCN(c2nc3ccccc3nc2-c2ccccc2)CC1.
What is the InChIKey of 2-phenyl-3-[4-(2,4,5-trichlorophenyl)sulfonyl-1,4-diazepan-1-yl]quinoxaline?
The InChIKey is DJCOJBOSJZGMMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21Cl3N4O2S/c26-18-15-20(28)23(16-19(18)27)35(33,34)32-12-6-11-31(13-14-32)25-24(17-7-2-1-3-8-17)29-21-9-4-5-10-22(21)30-25/h1-5,7-10,15-16H,6,11-14H2.
What are the key properties of 2-phenyl-3-[4-(2,4,5-trichlorophenyl)sulfonyl-1,4-diazepan-1-yl]quinoxaline?
2-phenyl-3-[4-(2,4,5-trichlorophenyl)sulfonyl-1,4-diazepan-1-yl]quinoxaline has a molecular weight of 547.90 g/mol, XLogP of 6.16, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-3-[4-(2,4,5-trichlorophenyl)sulfonyl-1,4-diazepan-1-yl]quinoxaline is sourced from PubChem (CID 46093699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).