3-[[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole

C18H21Cl2N3O3S — CID 86901903

IUPAC3-[[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole
SMILESO=S(=O)(c1c(Cl)cccc1Cl)N1CCN(Cc2noc3c2CCCC3)CC1
InChIInChI=1S/C18H21Cl2N3O3S/c19-14-5-3-6-15(20)18(14)27(24,25)23-10-8-22(9-11-23)12-16-13-4-1-2-7-17(13)26-21-16/h3,5-6H,1-2,4,7-12H2
InChIKeyBVPFAUHHUPZJDU-UHFFFAOYSA-N
MW430.36 g/mol
LogP3.37
Rot. Bonds4

About 3-[[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole

3-[[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole (PubChem CID 86901903) has the molecular formula C18H21Cl2N3O3S and a molecular weight of 430.36 g/mol. Its IUPAC name is 3-[[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole.

Molecular Properties

Compound Name3-[[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole
PubChem CID86901903
Molecular FormulaC18H21Cl2N3O3S
Molecular Weight430.36 g/mol
Exact Mass429.07
IUPAC Name3-[[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole
SMILESO=S(=O)(c1c(Cl)cccc1Cl)N1CCN(Cc2noc3c2CCCC3)CC1
InChIInChI=1S/C18H21Cl2N3O3S/c19-14-5-3-6-15(20)18(14)27(24,25)23-10-8-22(9-11-23)12-16-13-4-1-2-7-17(13)26-21-16/h3,5-6H,1-2,4,7-12H2
InChIKeyBVPFAUHHUPZJDU-UHFFFAOYSA-N
XLogP3.37
TPSA66.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.36
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole
CID 86901895
3-[[4-(3-bromophenyl)sulfonylpiperazin-1-yl]methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole
CID 86901886
3-[(4-naphthalen-2-ylsulfonylpiperazin-1-yl)methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole
CID 86901871
3-[[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole
CID 86901874
2-[2-[4-(5,6-dihydro-4H-cyclopenta[d][1,2]oxazol-3-ylmethyl)piperazin-1-yl]ethyl]pyridazin-3-one
CID 126913465
1-phenyl-2-[4-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)piperazin-1-yl]ethanol
CID 86902039
3-(piperazin-1-ylmethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole
CID 82510616
1-(2,6-dichlorophenyl)sulfonyl-4-[(3-fluorophenyl)methyl]piperazine
CID 9443809
3-[[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]methyl]-1,2-benzoxazole
CID 46379731
1-(2,6-difluorophenyl)sulfonyl-4-[(4-fluorophenyl)methyl]piperazine
CID 3698955
4-ethoxy-3-pyrrolidin-1-ylsulfonyl-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)aniline
CID 86901842
3-[(3-pyrazol-1-ylazetidin-1-yl)methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole
CID 126900333

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole?
The IUPAC name of 3-[[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole (CID 86901903) is 3-[[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole.
What is the SMILES notation for 3-[[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole?
The canonical SMILES for 3-[[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole is O=S(=O)(c1c(Cl)cccc1Cl)N1CCN(Cc2noc3c2CCCC3)CC1.
What is the InChIKey of 3-[[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole?
The InChIKey is BVPFAUHHUPZJDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21Cl2N3O3S/c19-14-5-3-6-15(20)18(14)27(24,25)23-10-8-22(9-11-23)12-16-13-4-1-2-7-17(13)26-21-16/h3,5-6H,1-2,4,7-12H2.
What are the key properties of 3-[[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole?
3-[[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole has a molecular weight of 430.36 g/mol, XLogP of 3.37, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole is sourced from PubChem (CID 86901903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).