(4-chlorophenyl)methyl 4-[2-[(2-oxo-3H-1,3-benzoxazol-6-yl)sulfinyl]ethyl]piperazine-1-carboxylate

C21H22ClN3O5S — CID 59474087

IUPAC(4-chlorophenyl)methyl 4-[2-[(2-oxo-3H-1,3-benzoxazol-6-yl)sulfinyl]ethyl]piperazine-1-carboxylate
SMILESO=C(OCc1ccc(Cl)cc1)N1CCN(CCS(=O)c2ccc3[nH]c(=O)oc3c2)CC1
InChIInChI=1S/C21H22ClN3O5S/c22-16-3-1-15(2-4-16)14-29-21(27)25-9-7-24(8-10-25)11-12-31(28)17-5-6-18-19(13-17)30-20(26)23-18/h1-6,13H,7-12,14H2,(H,23,26)
InChIKeyVCTGSLHTSAGXCU-UHFFFAOYSA-N
MW463.94 g/mol
LogP2.84
Rot. Bonds6

About (4-chlorophenyl)methyl 4-[2-[(2-oxo-3H-1,3-benzoxazol-6-yl)sulfinyl]ethyl]piperazine-1-carboxylate

(4-chlorophenyl)methyl 4-[2-[(2-oxo-3H-1,3-benzoxazol-6-yl)sulfinyl]ethyl]piperazine-1-carboxylate (PubChem CID 59474087) has the molecular formula C21H22ClN3O5S and a molecular weight of 463.94 g/mol. Its IUPAC name is (4-chlorophenyl)methyl 4-[2-[(2-oxo-3H-1,3-benzoxazol-6-yl)sulfinyl]ethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Name(4-chlorophenyl)methyl 4-[2-[(2-oxo-3H-1,3-benzoxazol-6-yl)sulfinyl]ethyl]piperazine-1-carboxylate
PubChem CID59474087
Molecular FormulaC21H22ClN3O5S
Molecular Weight463.94 g/mol
Exact Mass463.10
IUPAC Name(4-chlorophenyl)methyl 4-[2-[(2-oxo-3H-1,3-benzoxazol-6-yl)sulfinyl]ethyl]piperazine-1-carboxylate
SMILESO=C(OCc1ccc(Cl)cc1)N1CCN(CCS(=O)c2ccc3[nH]c(=O)oc3c2)CC1
InChIInChI=1S/C21H22ClN3O5S/c22-16-3-1-15(2-4-16)14-29-21(27)25-9-7-24(8-10-25)11-12-31(28)17-5-6-18-19(13-17)30-20(26)23-18/h1-6,13H,7-12,14H2,(H,23,26)
InChIKeyVCTGSLHTSAGXCU-UHFFFAOYSA-N
XLogP2.84
TPSA95.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.94
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(3,4-dichlorophenyl)methyl 4-[3-oxo-3-(2-oxo-3H-1,3-benzoxazol-6-yl)propyl]piperazine-1-carboxylate
CID 25265309
(3,5-dichlorophenyl)methyl 4-[3-oxo-3-(2-oxo-3H-1,3-benzoxazol-6-yl)propyl]piperazine-1-carboxylate;hydrochloride
CID 78357775
(3,5-dichlorophenyl)methyl 4-[2-[5-(2-oxo-3H-1,3-benzoxazol-6-yl)-3,4-dihydropyrazol-2-yl]ethyl]piperazine-1-carboxylate
CID 46926913
(4-methylphenyl)methyl 4-[3-(5-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)-3-oxopropyl]piperazine-1-carboxylate
CID 143787146
benzyl 4-(2-oxo-3H-1,3-benzoxazole-6-carbonyl)piperazine-1-carboxylate
CID 110400161
(3,5-dichlorophenyl)methyl 2-[(2-oxo-3H-1,3-benzoxazol-6-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 118270481
6-(2-chloroethylsulfinyl)-3H-1,3-benzoxazol-2-one
CID 54406664
(4-chlorophenyl)methyl 4-[3-oxo-3-(2-oxo-1,3-dihydroindol-5-yl)propyl]piperazine-1-carboxylate
CID 25264585
(3,5-dichlorophenyl)methyl 2-[(2-oxo-3H-1,3-benzoxazol-6-yl)sulfonyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate
CID 90019034
(3,5-dichlorophenyl)methyl 7-(2-oxo-3H-1,3-benzoxazole-6-carbonyl)-2,7-diazaspiro[3.5]nonane-2-carboxylate
CID 90018905
(3,5-dichlorophenyl)methyl (3aS,7aR)-2-(2-oxo-3H-1,3-benzoxazole-6-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxylate
CID 178185054
(3,5-dichlorophenyl)methyl (3aR,7aR)-2-(2-oxo-3H-1,3-benzoxazole-6-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxylate
CID 178185064

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)methyl 4-[2-[(2-oxo-3H-1,3-benzoxazol-6-yl)sulfinyl]ethyl]piperazine-1-carboxylate?
The IUPAC name of (4-chlorophenyl)methyl 4-[2-[(2-oxo-3H-1,3-benzoxazol-6-yl)sulfinyl]ethyl]piperazine-1-carboxylate (CID 59474087) is (4-chlorophenyl)methyl 4-[2-[(2-oxo-3H-1,3-benzoxazol-6-yl)sulfinyl]ethyl]piperazine-1-carboxylate.
What is the SMILES notation for (4-chlorophenyl)methyl 4-[2-[(2-oxo-3H-1,3-benzoxazol-6-yl)sulfinyl]ethyl]piperazine-1-carboxylate?
The canonical SMILES for (4-chlorophenyl)methyl 4-[2-[(2-oxo-3H-1,3-benzoxazol-6-yl)sulfinyl]ethyl]piperazine-1-carboxylate is O=C(OCc1ccc(Cl)cc1)N1CCN(CCS(=O)c2ccc3[nH]c(=O)oc3c2)CC1.
What is the InChIKey of (4-chlorophenyl)methyl 4-[2-[(2-oxo-3H-1,3-benzoxazol-6-yl)sulfinyl]ethyl]piperazine-1-carboxylate?
The InChIKey is VCTGSLHTSAGXCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O5S/c22-16-3-1-15(2-4-16)14-29-21(27)25-9-7-24(8-10-25)11-12-31(28)17-5-6-18-19(13-17)30-20(26)23-18/h1-6,13H,7-12,14H2,(H,23,26).
What are the key properties of (4-chlorophenyl)methyl 4-[2-[(2-oxo-3H-1,3-benzoxazol-6-yl)sulfinyl]ethyl]piperazine-1-carboxylate?
(4-chlorophenyl)methyl 4-[2-[(2-oxo-3H-1,3-benzoxazol-6-yl)sulfinyl]ethyl]piperazine-1-carboxylate has a molecular weight of 463.94 g/mol, XLogP of 2.84, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)methyl 4-[2-[(2-oxo-3H-1,3-benzoxazol-6-yl)sulfinyl]ethyl]piperazine-1-carboxylate is sourced from PubChem (CID 59474087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).