4-acetyl-N-[[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]methyl]benzenesulfonamide

C21H23N3O4S — CID 121108464

IUPAC4-acetyl-N-[[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]methyl]benzenesulfonamide
SMILESCC(=O)c1ccc(S(=O)(=O)NCC2CCN(c3nc4ccccc4o3)CC2)cc1
InChIInChI=1S/C21H23N3O4S/c1-15(25)17-6-8-18(9-7-17)29(26,27)22-14-16-10-12-24(13-11-16)21-23-19-4-2-3-5-20(19)28-21/h2-9,16,22H,10-14H2,1H3
InChIKeyCETSJTONYPNRRA-UHFFFAOYSA-N
MW413.50 g/mol
LogP3.23
Rot. Bonds6

About 4-acetyl-N-[[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]methyl]benzenesulfonamide

4-acetyl-N-[[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]methyl]benzenesulfonamide (PubChem CID 121108464) has the molecular formula C21H23N3O4S and a molecular weight of 413.50 g/mol. Its IUPAC name is 4-acetyl-N-[[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-acetyl-N-[[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]methyl]benzenesulfonamide
PubChem CID121108464
Molecular FormulaC21H23N3O4S
Molecular Weight413.50 g/mol
Exact Mass413.14
IUPAC Name4-acetyl-N-[[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]methyl]benzenesulfonamide
SMILESCC(=O)c1ccc(S(=O)(=O)NCC2CCN(c3nc4ccccc4o3)CC2)cc1
InChIInChI=1S/C21H23N3O4S/c1-15(25)17-6-8-18(9-7-17)29(26,27)22-14-16-10-12-24(13-11-16)21-23-19-4-2-3-5-20(19)28-21/h2-9,16,22H,10-14H2,1H3
InChIKeyCETSJTONYPNRRA-UHFFFAOYSA-N
XLogP3.23
TPSA92.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]methyl]-4-ethylbenzenesulfonamide
CID 121108447
N-[[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]methyl]-3-nitrobenzenesulfonamide
CID 121108475
N-[[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]methyl]-1-bromomethanesulfonamide
CID 121108440
methyl 4-[[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methylsulfamoyl]benzoate
CID 90619259
4-acetyl-N-[[1-(4-methylphenyl)pyrrolidin-3-yl]methyl]benzenesulfonamide
CID 110640429
N-[[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]methyl]butanamide
CID 121109371
N-[[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]methyl]-N'-(2-methylpropyl)oxamide
CID 121107967
1-[[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]methyl]-3-propan-2-ylurea
CID 121109518
1-[[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]methyl]-3-benzylurea
CID 121109523
1-(1,3-benzoxazol-2-yl)-N'-(cyclopropanecarbonyl)piperidine-4-carbohydrazide
CID 26025752
[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone
CID 16593927
(4-acetyl-2-methoxyphenyl) 1-(1,3-benzoxazol-2-yl)piperidine-4-carboxylate
CID 16594826

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-N-[[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]methyl]benzenesulfonamide?
The IUPAC name of 4-acetyl-N-[[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]methyl]benzenesulfonamide (CID 121108464) is 4-acetyl-N-[[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]methyl]benzenesulfonamide.
What is the SMILES notation for 4-acetyl-N-[[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]methyl]benzenesulfonamide?
The canonical SMILES for 4-acetyl-N-[[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]methyl]benzenesulfonamide is CC(=O)c1ccc(S(=O)(=O)NCC2CCN(c3nc4ccccc4o3)CC2)cc1.
What is the InChIKey of 4-acetyl-N-[[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]methyl]benzenesulfonamide?
The InChIKey is CETSJTONYPNRRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O4S/c1-15(25)17-6-8-18(9-7-17)29(26,27)22-14-16-10-12-24(13-11-16)21-23-19-4-2-3-5-20(19)28-21/h2-9,16,22H,10-14H2,1H3.
What are the key properties of 4-acetyl-N-[[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]methyl]benzenesulfonamide?
4-acetyl-N-[[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]methyl]benzenesulfonamide has a molecular weight of 413.50 g/mol, XLogP of 3.23, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-N-[[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]methyl]benzenesulfonamide is sourced from PubChem (CID 121108464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).