7-chloro-4-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]pyrrolo[1,2-a]quinoxaline

C23H23ClN4O2S — CID 46259642

IUPAC7-chloro-4-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]pyrrolo[1,2-a]quinoxaline
SMILESCc1ccc(S(=O)(=O)N2CCCN(c3nc4cc(Cl)ccc4n4cccc34)CC2)cc1
InChIInChI=1S/C23H23ClN4O2S/c1-17-5-8-19(9-6-17)31(29,30)27-12-3-11-26(14-15-27)23-22-4-2-13-28(22)21-10-7-18(24)16-20(21)25-23/h2,4-10,13,16H,3,11-12,14-15H2,1H3
InChIKeyCRKSYEPYWJIYJS-UHFFFAOYSA-N
MW454.98 g/mol
LogP4.35
Rot. Bonds3

About 7-chloro-4-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]pyrrolo[1,2-a]quinoxaline

7-chloro-4-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]pyrrolo[1,2-a]quinoxaline (PubChem CID 46259642) has the molecular formula C23H23ClN4O2S and a molecular weight of 454.98 g/mol. Its IUPAC name is 7-chloro-4-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]pyrrolo[1,2-a]quinoxaline.

Molecular Properties

Compound Name7-chloro-4-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]pyrrolo[1,2-a]quinoxaline
PubChem CID46259642
Molecular FormulaC23H23ClN4O2S
Molecular Weight454.98 g/mol
Exact Mass454.12
IUPAC Name7-chloro-4-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]pyrrolo[1,2-a]quinoxaline
SMILESCc1ccc(S(=O)(=O)N2CCCN(c3nc4cc(Cl)ccc4n4cccc34)CC2)cc1
InChIInChI=1S/C23H23ClN4O2S/c1-17-5-8-19(9-6-17)31(29,30)27-12-3-11-26(14-15-27)23-22-4-2-13-28(22)21-10-7-18(24)16-20(21)25-23/h2,4-10,13,16H,3,11-12,14-15H2,1H3
InChIKeyCRKSYEPYWJIYJS-UHFFFAOYSA-N
XLogP4.35
TPSA57.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.98
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]pyrrolo[1,2-a]quinoxaline
CID 46259582
7-bromo-4-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]pyrrolo[1,2-a]quinoxaline
CID 46259518
2-[4-(4-chlorophenyl)sulfonyl-1,4-diazepan-1-yl]-7-methylquinoline-3-carbonitrile
CID 1451710
[4-(7-chloropyrrolo[1,2-a]quinoxalin-4-yl)-1,4-diazepan-1-yl]-(furan-2-yl)methanone
CID 46259650
1-(4-chloro-2-fluorophenyl)sulfonyl-4-(4-methylphenyl)sulfonylpiperazine
CID 55352164
N-(3-acetylphenyl)-4-(7-chloropyrrolo[1,2-a]quinoxalin-4-yl)-1,4-diazepane-1-carboxamide
CID 50805054
4-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]quinazoline
CID 17455125
2-methyl-5-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]pyrazolo[1,5-a]quinazoline
CID 8850818
1-(2,5-dichlorophenyl)sulfonyl-4-[2,6-dimethyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]-1,4-diazepane
CID 5104023
N-(2-chloro-4-methylphenyl)-4-pyrrolo[1,2-a]quinoxalin-4-ylpiperazine-1-carboxamide
CID 50805246
8-chloro-3-(3-methylphenyl)-5-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-[1,2,4]triazolo[4,3-c]quinazoline
CID 46064674
7-chloro-4-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-phenylquinazoline
CID 46133835

Frequently Asked Questions

What is the IUPAC name of 7-chloro-4-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]pyrrolo[1,2-a]quinoxaline?
The IUPAC name of 7-chloro-4-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]pyrrolo[1,2-a]quinoxaline (CID 46259642) is 7-chloro-4-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]pyrrolo[1,2-a]quinoxaline.
What is the SMILES notation for 7-chloro-4-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]pyrrolo[1,2-a]quinoxaline?
The canonical SMILES for 7-chloro-4-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]pyrrolo[1,2-a]quinoxaline is Cc1ccc(S(=O)(=O)N2CCCN(c3nc4cc(Cl)ccc4n4cccc34)CC2)cc1.
What is the InChIKey of 7-chloro-4-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]pyrrolo[1,2-a]quinoxaline?
The InChIKey is CRKSYEPYWJIYJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN4O2S/c1-17-5-8-19(9-6-17)31(29,30)27-12-3-11-26(14-15-27)23-22-4-2-13-28(22)21-10-7-18(24)16-20(21)25-23/h2,4-10,13,16H,3,11-12,14-15H2,1H3.
What are the key properties of 7-chloro-4-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]pyrrolo[1,2-a]quinoxaline?
7-chloro-4-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]pyrrolo[1,2-a]quinoxaline has a molecular weight of 454.98 g/mol, XLogP of 4.35, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-4-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]pyrrolo[1,2-a]quinoxaline is sourced from PubChem (CID 46259642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).