1-[4-(4-chlorophenyl)sulfonyl-6-methyl-3,4-dihydro-2H-chromen-8-yl]piperazine

C20H23ClN2O3S — CID 11211934

IUPAC1-[4-(4-chlorophenyl)sulfonyl-6-methyl-3,4-dihydro-2H-chromen-8-yl]piperazine
SMILESCc1cc2c(c(N3CCNCC3)c1)OCCC2S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C20H23ClN2O3S/c1-14-12-17-19(27(24,25)16-4-2-15(21)3-5-16)6-11-26-20(17)18(13-14)23-9-7-22-8-10-23/h2-5,12-13,19,22H,6-11H2,1H3
InChIKeyODKXQAUEQMTIPJ-UHFFFAOYSA-N
MW406.94 g/mol
LogP3.36
Rot. Bonds3

About 1-[4-(4-chlorophenyl)sulfonyl-6-methyl-3,4-dihydro-2H-chromen-8-yl]piperazine

1-[4-(4-chlorophenyl)sulfonyl-6-methyl-3,4-dihydro-2H-chromen-8-yl]piperazine (PubChem CID 11211934) has the molecular formula C20H23ClN2O3S and a molecular weight of 406.94 g/mol. Its IUPAC name is 1-[4-(4-chlorophenyl)sulfonyl-6-methyl-3,4-dihydro-2H-chromen-8-yl]piperazine.

Molecular Properties

Compound Name1-[4-(4-chlorophenyl)sulfonyl-6-methyl-3,4-dihydro-2H-chromen-8-yl]piperazine
PubChem CID11211934
Molecular FormulaC20H23ClN2O3S
Molecular Weight406.94 g/mol
Exact Mass406.11
IUPAC Name1-[4-(4-chlorophenyl)sulfonyl-6-methyl-3,4-dihydro-2H-chromen-8-yl]piperazine
SMILESCc1cc2c(c(N3CCNCC3)c1)OCCC2S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C20H23ClN2O3S/c1-14-12-17-19(27(24,25)16-4-2-15(21)3-5-16)6-11-26-20(17)18(13-14)23-9-7-22-8-10-23/h2-5,12-13,19,22H,6-11H2,1H3
InChIKeyODKXQAUEQMTIPJ-UHFFFAOYSA-N
XLogP3.36
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.94
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(4-chlorophenyl)sulfonyl-5,8-difluoro-3,4-dihydro-2H-chromene;methanol
CID 143513714
4-(4-chlorophenyl)sulfonyl-8-(3,5-dimethylpiperazin-1-yl)-6-methyl-2,3-dihydro-1,4-benzoxazine
CID 22557219
4-(3,5-dichlorophenyl)sulfonyl-8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazine
CID 22557222
4-(3-fluorophenyl)sulfonyl-6-methyl-8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazine
CID 22557240
6-chloro-4-(5-fluoro-2-methylphenyl)sulfonyl-8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazine
CID 20765668
4-(4-chlorophenyl)sulfonyl-8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazine;2,2,2-trifluoroacetic acid
CID 172818263
6-fluoro-4-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-chromene
CID 163753941
4-(3-chlorophenyl)sulfonyl-6-methoxy-8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazine
CID 20765675
1-(5-chloro-2-methylphenyl)piperazine
CID 693767
4-methyl-2-piperazin-1-ylbenzenesulfonic acid
CID 86209737
1-(4-chlorophenyl)sulfonyl-2-methyl-4-piperazin-1-ylbenzimidazole
CID 46204683
6-chloro-4-naphthalen-1-ylsulfonyl-8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazine
CID 11503175

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-chlorophenyl)sulfonyl-6-methyl-3,4-dihydro-2H-chromen-8-yl]piperazine?
The IUPAC name of 1-[4-(4-chlorophenyl)sulfonyl-6-methyl-3,4-dihydro-2H-chromen-8-yl]piperazine (CID 11211934) is 1-[4-(4-chlorophenyl)sulfonyl-6-methyl-3,4-dihydro-2H-chromen-8-yl]piperazine.
What is the SMILES notation for 1-[4-(4-chlorophenyl)sulfonyl-6-methyl-3,4-dihydro-2H-chromen-8-yl]piperazine?
The canonical SMILES for 1-[4-(4-chlorophenyl)sulfonyl-6-methyl-3,4-dihydro-2H-chromen-8-yl]piperazine is Cc1cc2c(c(N3CCNCC3)c1)OCCC2S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 1-[4-(4-chlorophenyl)sulfonyl-6-methyl-3,4-dihydro-2H-chromen-8-yl]piperazine?
The InChIKey is ODKXQAUEQMTIPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN2O3S/c1-14-12-17-19(27(24,25)16-4-2-15(21)3-5-16)6-11-26-20(17)18(13-14)23-9-7-22-8-10-23/h2-5,12-13,19,22H,6-11H2,1H3.
What are the key properties of 1-[4-(4-chlorophenyl)sulfonyl-6-methyl-3,4-dihydro-2H-chromen-8-yl]piperazine?
1-[4-(4-chlorophenyl)sulfonyl-6-methyl-3,4-dihydro-2H-chromen-8-yl]piperazine has a molecular weight of 406.94 g/mol, XLogP of 3.36, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-chlorophenyl)sulfonyl-6-methyl-3,4-dihydro-2H-chromen-8-yl]piperazine is sourced from PubChem (CID 11211934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).