3-[(2-chlorophenyl)methyl]-6-(4-methylpiperidin-1-yl)sulfonyl-1,3-benzoxazol-2-one

C20H21ClN2O4S — CID 19259853

IUPAC3-[(2-chlorophenyl)methyl]-6-(4-methylpiperidin-1-yl)sulfonyl-1,3-benzoxazol-2-one
SMILESCC1CCN(S(=O)(=O)c2ccc3c(c2)oc(=O)n3Cc2ccccc2Cl)CC1
InChIInChI=1S/C20H21ClN2O4S/c1-14-8-10-22(11-9-14)28(25,26)16-6-7-18-19(12-16)27-20(24)23(18)13-15-4-2-3-5-17(15)21/h2-7,12,14H,8-11,13H2,1H3
InChIKeyHUOOKRDHMVRXQA-UHFFFAOYSA-N
MW420.92 g/mol
LogP3.72
Rot. Bonds4

About 3-[(2-chlorophenyl)methyl]-6-(4-methylpiperidin-1-yl)sulfonyl-1,3-benzoxazol-2-one

3-[(2-chlorophenyl)methyl]-6-(4-methylpiperidin-1-yl)sulfonyl-1,3-benzoxazol-2-one (PubChem CID 19259853) has the molecular formula C20H21ClN2O4S and a molecular weight of 420.92 g/mol. Its IUPAC name is 3-[(2-chlorophenyl)methyl]-6-(4-methylpiperidin-1-yl)sulfonyl-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-[(2-chlorophenyl)methyl]-6-(4-methylpiperidin-1-yl)sulfonyl-1,3-benzoxazol-2-one
PubChem CID19259853
Molecular FormulaC20H21ClN2O4S
Molecular Weight420.92 g/mol
Exact Mass420.09
IUPAC Name3-[(2-chlorophenyl)methyl]-6-(4-methylpiperidin-1-yl)sulfonyl-1,3-benzoxazol-2-one
SMILESCC1CCN(S(=O)(=O)c2ccc3c(c2)oc(=O)n3Cc2ccccc2Cl)CC1
InChIInChI=1S/C20H21ClN2O4S/c1-14-8-10-22(11-9-14)28(25,26)16-6-7-18-19(12-16)27-20(24)23(18)13-15-4-2-3-5-17(15)21/h2-7,12,14H,8-11,13H2,1H3
InChIKeyHUOOKRDHMVRXQA-UHFFFAOYSA-N
XLogP3.72
TPSA72.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.92
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-benzyl-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-2-one
CID 19259718
3-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-6-(4-methylpiperidin-1-yl)sulfonyl-1,3-benzoxazol-2-one
CID 53075538
3-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-6-(4-methylpiperidin-1-yl)sulfonyl-1,3-benzoxazol-2-one
CID 53075641
3-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]-6-(4-methylpiperidin-1-yl)sulfonyl-1,3-benzoxazol-2-one
CID 92666366
N-[(2-chlorophenyl)methyl]-2-[1-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]piperidin-4-yl]acetamide
CID 53124765
3-benzyl-6-morpholin-4-ylsulfonyl-1,3-benzoxazol-2-one
CID 19259782
N-(2,3-dimethylphenyl)-2-[6-(4-methylpiperidin-1-yl)sulfonyl-2-oxo-1,3-benzoxazol-3-yl]acetamide
CID 20868479
N-(3-ethylphenyl)-2-[6-(4-methylpiperidin-1-yl)sulfonyl-2-oxo-1,3-benzoxazol-3-yl]acetamide
CID 20868490
3-[(2-chlorophenyl)methyl]-6-piperidin-1-ylsulfonyl-1,3-benzothiazol-2-one
CID 100754031
N-(2-chlorophenyl)-2-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-3-yl)acetamide
CID 19260081
6-(4-aminopiperidin-1-yl)sulfonyl-3-methyl-1,3-benzoxazol-2-one
CID 43556311
3-ethyl-6-[4-(5-methyl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]sulfonyl-1,3-benzoxazol-2-one
CID 110421389

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chlorophenyl)methyl]-6-(4-methylpiperidin-1-yl)sulfonyl-1,3-benzoxazol-2-one?
The IUPAC name of 3-[(2-chlorophenyl)methyl]-6-(4-methylpiperidin-1-yl)sulfonyl-1,3-benzoxazol-2-one (CID 19259853) is 3-[(2-chlorophenyl)methyl]-6-(4-methylpiperidin-1-yl)sulfonyl-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-[(2-chlorophenyl)methyl]-6-(4-methylpiperidin-1-yl)sulfonyl-1,3-benzoxazol-2-one?
The canonical SMILES for 3-[(2-chlorophenyl)methyl]-6-(4-methylpiperidin-1-yl)sulfonyl-1,3-benzoxazol-2-one is CC1CCN(S(=O)(=O)c2ccc3c(c2)oc(=O)n3Cc2ccccc2Cl)CC1.
What is the InChIKey of 3-[(2-chlorophenyl)methyl]-6-(4-methylpiperidin-1-yl)sulfonyl-1,3-benzoxazol-2-one?
The InChIKey is HUOOKRDHMVRXQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN2O4S/c1-14-8-10-22(11-9-14)28(25,26)16-6-7-18-19(12-16)27-20(24)23(18)13-15-4-2-3-5-17(15)21/h2-7,12,14H,8-11,13H2,1H3.
What are the key properties of 3-[(2-chlorophenyl)methyl]-6-(4-methylpiperidin-1-yl)sulfonyl-1,3-benzoxazol-2-one?
3-[(2-chlorophenyl)methyl]-6-(4-methylpiperidin-1-yl)sulfonyl-1,3-benzoxazol-2-one has a molecular weight of 420.92 g/mol, XLogP of 3.72, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chlorophenyl)methyl]-6-(4-methylpiperidin-1-yl)sulfonyl-1,3-benzoxazol-2-one is sourced from PubChem (CID 19259853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).