3-[3-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]-1,3-benzoxazol-2-one

C20H19Cl2N3O5S — CID 134029220

IUPAC3-[3-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]-1,3-benzoxazol-2-one
SMILESO=C(CCn1c(=O)oc2ccccc21)N1CCN(S(=O)(=O)c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C20H19Cl2N3O5S/c21-15-6-5-14(13-16(15)22)31(28,29)24-11-9-23(10-12-24)19(26)7-8-25-17-3-1-2-4-18(17)30-20(25)27/h1-6,13H,7-12H2
InChIKeySFTBEXMVBCWNIQ-UHFFFAOYSA-N
MW484.36 g/mol
LogP2.82
Rot. Bonds5

About 3-[3-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]-1,3-benzoxazol-2-one

3-[3-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]-1,3-benzoxazol-2-one (PubChem CID 134029220) has the molecular formula C20H19Cl2N3O5S and a molecular weight of 484.36 g/mol. Its IUPAC name is 3-[3-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-[3-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]-1,3-benzoxazol-2-one
PubChem CID134029220
Molecular FormulaC20H19Cl2N3O5S
Molecular Weight484.36 g/mol
Exact Mass483.04
IUPAC Name3-[3-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]-1,3-benzoxazol-2-one
SMILESO=C(CCn1c(=O)oc2ccccc21)N1CCN(S(=O)(=O)c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C20H19Cl2N3O5S/c21-15-6-5-14(13-16(15)22)31(28,29)24-11-9-23(10-12-24)19(26)7-8-25-17-3-1-2-4-18(17)30-20(25)27/h1-6,13H,7-12H2
InChIKeySFTBEXMVBCWNIQ-UHFFFAOYSA-N
XLogP2.82
TPSA92.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.36
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-[3-[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]-1,3-benzoxazol-2-one
CID 27757732
3-[2-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one
CID 27852651
3-[[4-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-1,3-benzoxazol-2-one
CID 2086252
3-[3-[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]-3-oxopropyl]-1,3-benzoxazol-2-one
CID 24584385
3-[2-[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one
CID 86266950
1-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-3-methylsulfanylpropan-1-one
CID 9496652
3-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-3-yl)propanoate
CID 7131706
3-[4-(4-methylpiperazin-4-ium-1-yl)-4-oxobutyl]-1,3-benzoxazol-2-one
CID 7964146
3-[3-[4-[4-[3-(3,4-dichlorophenyl)-1,2-oxazol-5-yl]-1,3-thiazol-2-yl]piperidin-1-yl]-3-oxopropyl]-1,3-benzoxazol-2-one
CID 3669581
3-[3-oxo-3-[4-(oxolane-2-carbonyl)piperazin-1-yl]propyl]-1,3-benzoxazol-2-one
CID 55379515
phenyl 3-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-3-yl)propanoate
CID 16567881
3-[3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-oxopropyl]-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-2-one
CID 24586325

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]-1,3-benzoxazol-2-one?
The IUPAC name of 3-[3-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]-1,3-benzoxazol-2-one (CID 134029220) is 3-[3-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-[3-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]-1,3-benzoxazol-2-one?
The canonical SMILES for 3-[3-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]-1,3-benzoxazol-2-one is O=C(CCn1c(=O)oc2ccccc21)N1CCN(S(=O)(=O)c2ccc(Cl)c(Cl)c2)CC1.
What is the InChIKey of 3-[3-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]-1,3-benzoxazol-2-one?
The InChIKey is SFTBEXMVBCWNIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19Cl2N3O5S/c21-15-6-5-14(13-16(15)22)31(28,29)24-11-9-23(10-12-24)19(26)7-8-25-17-3-1-2-4-18(17)30-20(25)27/h1-6,13H,7-12H2.
What are the key properties of 3-[3-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]-1,3-benzoxazol-2-one?
3-[3-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]-1,3-benzoxazol-2-one has a molecular weight of 484.36 g/mol, XLogP of 2.82, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]-1,3-benzoxazol-2-one is sourced from PubChem (CID 134029220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).