3-[4-(1,3-benzoxazol-2-yl)piperidine-1-carbonyl]-N,N-dimethylbenzenesulfonamide

C21H23N3O4S — CID 31187389

IUPAC3-[4-(1,3-benzoxazol-2-yl)piperidine-1-carbonyl]-N,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1cccc(C(=O)N2CCC(c3nc4ccccc4o3)CC2)c1
InChIInChI=1S/C21H23N3O4S/c1-23(2)29(26,27)17-7-5-6-16(14-17)21(25)24-12-10-15(11-13-24)20-22-18-8-3-4-9-19(18)28-20/h3-9,14-15H,10-13H2,1-2H3
InChIKeyRMTSDUCPLPJYCX-UHFFFAOYSA-N
MW413.50 g/mol
LogP3.10
Rot. Bonds4

About 3-[4-(1,3-benzoxazol-2-yl)piperidine-1-carbonyl]-N,N-dimethylbenzenesulfonamide

3-[4-(1,3-benzoxazol-2-yl)piperidine-1-carbonyl]-N,N-dimethylbenzenesulfonamide (PubChem CID 31187389) has the molecular formula C21H23N3O4S and a molecular weight of 413.50 g/mol. Its IUPAC name is 3-[4-(1,3-benzoxazol-2-yl)piperidine-1-carbonyl]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name3-[4-(1,3-benzoxazol-2-yl)piperidine-1-carbonyl]-N,N-dimethylbenzenesulfonamide
PubChem CID31187389
Molecular FormulaC21H23N3O4S
Molecular Weight413.50 g/mol
Exact Mass413.14
IUPAC Name3-[4-(1,3-benzoxazol-2-yl)piperidine-1-carbonyl]-N,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1cccc(C(=O)N2CCC(c3nc4ccccc4o3)CC2)c1
InChIInChI=1S/C21H23N3O4S/c1-23(2)29(26,27)17-7-5-6-16(14-17)21(25)24-12-10-15(11-13-24)20-22-18-8-3-4-9-19(18)28-20/h3-9,14-15H,10-13H2,1-2H3
InChIKeyRMTSDUCPLPJYCX-UHFFFAOYSA-N
XLogP3.10
TPSA83.72 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-(1,3-dihydro-2-benzofuran-5-yl)methanone
CID 49192438
[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]methanone
CID 55499891
[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-[4-(methylsulfonylmethyl)phenyl]methanone
CID 31187279
1,3-benzothiazol-6-yl-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]methanone
CID 9450209
[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-(4-nitrophenyl)methanone
CID 17011771
[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-(1-oxidopyridin-1-ium-4-yl)methanone
CID 51144949
N-[3-[4-(1,3-benzoxazol-2-yl)piperidine-1-carbonyl]phenyl]furan-2-carboxamide
CID 55821010
1-[4-[4-(1,3-benzoxazol-2-yl)piperidine-1-carbonyl]phenyl]-3-phenylurea
CID 39952257
N,N-dimethyl-3-(2-methylmorpholine-4-carbonyl)benzenesulfonamide
CID 51293136
4-[4-(1,3-benzoxazol-2-yl)piperidine-1-carbonyl]-N-(2-cyanoethyl)benzenesulfonamide
CID 32758925
[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-(3-chlorophenyl)methanone
CID 42957516
3-(2-ethylmorpholine-4-carbonyl)-N,N-dimethylbenzenesulfonamide
CID 43070657

Frequently Asked Questions

What is the IUPAC name of 3-[4-(1,3-benzoxazol-2-yl)piperidine-1-carbonyl]-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 3-[4-(1,3-benzoxazol-2-yl)piperidine-1-carbonyl]-N,N-dimethylbenzenesulfonamide (CID 31187389) is 3-[4-(1,3-benzoxazol-2-yl)piperidine-1-carbonyl]-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 3-[4-(1,3-benzoxazol-2-yl)piperidine-1-carbonyl]-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 3-[4-(1,3-benzoxazol-2-yl)piperidine-1-carbonyl]-N,N-dimethylbenzenesulfonamide is CN(C)S(=O)(=O)c1cccc(C(=O)N2CCC(c3nc4ccccc4o3)CC2)c1.
What is the InChIKey of 3-[4-(1,3-benzoxazol-2-yl)piperidine-1-carbonyl]-N,N-dimethylbenzenesulfonamide?
The InChIKey is RMTSDUCPLPJYCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O4S/c1-23(2)29(26,27)17-7-5-6-16(14-17)21(25)24-12-10-15(11-13-24)20-22-18-8-3-4-9-19(18)28-20/h3-9,14-15H,10-13H2,1-2H3.
What are the key properties of 3-[4-(1,3-benzoxazol-2-yl)piperidine-1-carbonyl]-N,N-dimethylbenzenesulfonamide?
3-[4-(1,3-benzoxazol-2-yl)piperidine-1-carbonyl]-N,N-dimethylbenzenesulfonamide has a molecular weight of 413.50 g/mol, XLogP of 3.10, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1,3-benzoxazol-2-yl)piperidine-1-carbonyl]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 31187389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).