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

C21H23N3O4S — CID 2095832

IUPAC4-[4-(1,3-benzoxazol-2-yl)piperidine-1-carbonyl]-N,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1ccc(C(=O)N2CCC(c3nc4ccccc4o3)CC2)cc1
InChIInChI=1S/C21H23N3O4S/c1-23(2)29(26,27)17-9-7-16(8-10-17)21(25)24-13-11-15(12-14-24)20-22-18-5-3-4-6-19(18)28-20/h3-10,15H,11-14H2,1-2H3
InChIKeyQUBKMKRWYTUZRZ-UHFFFAOYSA-N
MW413.50 g/mol
LogP3.10
Rot. Bonds4

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

4-[4-(1,3-benzoxazol-2-yl)piperidine-1-carbonyl]-N,N-dimethylbenzenesulfonamide (PubChem CID 2095832) has the molecular formula C21H23N3O4S and a molecular weight of 413.50 g/mol. Its IUPAC name is 4-[4-(1,3-benzoxazol-2-yl)piperidine-1-carbonyl]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name4-[4-(1,3-benzoxazol-2-yl)piperidine-1-carbonyl]-N,N-dimethylbenzenesulfonamide
PubChem CID2095832
Molecular FormulaC21H23N3O4S
Molecular Weight413.50 g/mol
Exact Mass413.14
IUPAC Name4-[4-(1,3-benzoxazol-2-yl)piperidine-1-carbonyl]-N,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1ccc(C(=O)N2CCC(c3nc4ccccc4o3)CC2)cc1
InChIInChI=1S/C21H23N3O4S/c1-23(2)29(26,27)17-9-7-16(8-10-17)21(25)24-13-11-15(12-14-24)20-22-18-5-3-4-6-19(18)28-20/h3-10,15H,11-14H2,1-2H3
InChIKeyQUBKMKRWYTUZRZ-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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Frequently Asked Questions

What is the IUPAC name of 4-[4-(1,3-benzoxazol-2-yl)piperidine-1-carbonyl]-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 4-[4-(1,3-benzoxazol-2-yl)piperidine-1-carbonyl]-N,N-dimethylbenzenesulfonamide (CID 2095832) is 4-[4-(1,3-benzoxazol-2-yl)piperidine-1-carbonyl]-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 4-[4-(1,3-benzoxazol-2-yl)piperidine-1-carbonyl]-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 4-[4-(1,3-benzoxazol-2-yl)piperidine-1-carbonyl]-N,N-dimethylbenzenesulfonamide is CN(C)S(=O)(=O)c1ccc(C(=O)N2CCC(c3nc4ccccc4o3)CC2)cc1.
What is the InChIKey of 4-[4-(1,3-benzoxazol-2-yl)piperidine-1-carbonyl]-N,N-dimethylbenzenesulfonamide?
The InChIKey is QUBKMKRWYTUZRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O4S/c1-23(2)29(26,27)17-9-7-16(8-10-17)21(25)24-13-11-15(12-14-24)20-22-18-5-3-4-6-19(18)28-20/h3-10,15H,11-14H2,1-2H3.
What are the key properties of 4-[4-(1,3-benzoxazol-2-yl)piperidine-1-carbonyl]-N,N-dimethylbenzenesulfonamide?
4-[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 4-[4-(1,3-benzoxazol-2-yl)piperidine-1-carbonyl]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 2095832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).