3-methyl-6-(4-methyl-3-phenylpiperazin-1-yl)sulfonyl-1,3-benzoxazol-2-one

C19H21N3O4S — CID 110602902

IUPAC3-methyl-6-(4-methyl-3-phenylpiperazin-1-yl)sulfonyl-1,3-benzoxazol-2-one
SMILESCN1CCN(S(=O)(=O)c2ccc3c(c2)oc(=O)n3C)CC1c1ccccc1
InChIInChI=1S/C19H21N3O4S/c1-20-10-11-22(13-17(20)14-6-4-3-5-7-14)27(24,25)15-8-9-16-18(12-15)26-19(23)21(16)2/h3-9,12,17H,10-11,13H2,1-2H3
InChIKeyYNFIKCSCQRHDGS-UHFFFAOYSA-N
MW387.46 g/mol
LogP1.81
Rot. Bonds3

About 3-methyl-6-(4-methyl-3-phenylpiperazin-1-yl)sulfonyl-1,3-benzoxazol-2-one

3-methyl-6-(4-methyl-3-phenylpiperazin-1-yl)sulfonyl-1,3-benzoxazol-2-one (PubChem CID 110602902) has the molecular formula C19H21N3O4S and a molecular weight of 387.46 g/mol. Its IUPAC name is 3-methyl-6-(4-methyl-3-phenylpiperazin-1-yl)sulfonyl-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-methyl-6-(4-methyl-3-phenylpiperazin-1-yl)sulfonyl-1,3-benzoxazol-2-one
PubChem CID110602902
Molecular FormulaC19H21N3O4S
Molecular Weight387.46 g/mol
Exact Mass387.13
IUPAC Name3-methyl-6-(4-methyl-3-phenylpiperazin-1-yl)sulfonyl-1,3-benzoxazol-2-one
SMILESCN1CCN(S(=O)(=O)c2ccc3c(c2)oc(=O)n3C)CC1c1ccccc1
InChIInChI=1S/C19H21N3O4S/c1-20-10-11-22(13-17(20)14-6-4-3-5-7-14)27(24,25)15-8-9-16-18(12-15)26-19(23)21(16)2/h3-9,12,17H,10-11,13H2,1-2H3
InChIKeyYNFIKCSCQRHDGS-UHFFFAOYSA-N
XLogP1.81
TPSA75.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.46
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1-methyl-2-phenylpiperazine
CID 53189148
6-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]sulfonyl-3-methyl-1,3-benzoxazol-2-one
CID 79411361
6-(3-hydroxyazetidin-1-yl)sulfonyl-3-methyl-1,3-benzoxazol-2-one
CID 55178205
4-(4-fluorophenyl)sulfonyl-1-methyl-2-phenylpiperazine
CID 53189132
(2R)-4-(4-fluorophenyl)sulfonyl-1-methyl-2-phenylpiperazine
CID 129418750
3-methyl-6-[(3S)-3-methylpiperazin-1-yl]sulfonyl-1,3-benzoxazol-2-one
CID 104976592
3-methyl-6-(2-methylmorpholin-4-yl)sulfonyl-1,3-benzoxazol-2-one
CID 110292469
3-methyl-6-(3-phenoxypiperidin-1-yl)sulfonyl-1,3-benzoxazol-2-one
CID 110605467
6-(4-aminopiperidin-1-yl)sulfonyl-3-methyl-1,3-benzoxazol-2-one
CID 43556311
(2S)-4-(4-methoxyphenyl)sulfonyl-1-methyl-2-phenylpiperazine
CID 94915313
5-(4-methyl-3-phenylpiperazin-1-yl)sulfonyl-1,3-dihydroindol-2-one
CID 110418578
3-methyl-5-(2-phenylmorpholin-4-yl)sulfonyl-1,3-benzoxazol-2-one
CID 71806101

Frequently Asked Questions

What is the IUPAC name of 3-methyl-6-(4-methyl-3-phenylpiperazin-1-yl)sulfonyl-1,3-benzoxazol-2-one?
The IUPAC name of 3-methyl-6-(4-methyl-3-phenylpiperazin-1-yl)sulfonyl-1,3-benzoxazol-2-one (CID 110602902) is 3-methyl-6-(4-methyl-3-phenylpiperazin-1-yl)sulfonyl-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-methyl-6-(4-methyl-3-phenylpiperazin-1-yl)sulfonyl-1,3-benzoxazol-2-one?
The canonical SMILES for 3-methyl-6-(4-methyl-3-phenylpiperazin-1-yl)sulfonyl-1,3-benzoxazol-2-one is CN1CCN(S(=O)(=O)c2ccc3c(c2)oc(=O)n3C)CC1c1ccccc1.
What is the InChIKey of 3-methyl-6-(4-methyl-3-phenylpiperazin-1-yl)sulfonyl-1,3-benzoxazol-2-one?
The InChIKey is YNFIKCSCQRHDGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O4S/c1-20-10-11-22(13-17(20)14-6-4-3-5-7-14)27(24,25)15-8-9-16-18(12-15)26-19(23)21(16)2/h3-9,12,17H,10-11,13H2,1-2H3.
What are the key properties of 3-methyl-6-(4-methyl-3-phenylpiperazin-1-yl)sulfonyl-1,3-benzoxazol-2-one?
3-methyl-6-(4-methyl-3-phenylpiperazin-1-yl)sulfonyl-1,3-benzoxazol-2-one has a molecular weight of 387.46 g/mol, XLogP of 1.81, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-6-(4-methyl-3-phenylpiperazin-1-yl)sulfonyl-1,3-benzoxazol-2-one is sourced from PubChem (CID 110602902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).