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

C21H25N3O3S — CID 121108447

IUPACN-[[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]methyl]-4-ethylbenzenesulfonamide
SMILESCCc1ccc(S(=O)(=O)NCC2CCN(c3nc4ccccc4o3)CC2)cc1
InChIInChI=1S/C21H25N3O3S/c1-2-16-7-9-18(10-8-16)28(25,26)22-15-17-11-13-24(14-12-17)21-23-19-5-3-4-6-20(19)27-21/h3-10,17,22H,2,11-15H2,1H3
InChIKeyPMXHXYJGANWFKK-UHFFFAOYSA-N
MW399.52 g/mol
LogP3.59
Rot. Bonds6

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

N-[[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]methyl]-4-ethylbenzenesulfonamide (PubChem CID 121108447) has the molecular formula C21H25N3O3S and a molecular weight of 399.52 g/mol. Its IUPAC name is N-[[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]methyl]-4-ethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]methyl]-4-ethylbenzenesulfonamide
PubChem CID121108447
Molecular FormulaC21H25N3O3S
Molecular Weight399.52 g/mol
Exact Mass399.16
IUPAC NameN-[[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]methyl]-4-ethylbenzenesulfonamide
SMILESCCc1ccc(S(=O)(=O)NCC2CCN(c3nc4ccccc4o3)CC2)cc1
InChIInChI=1S/C21H25N3O3S/c1-2-16-7-9-18(10-8-16)28(25,26)22-15-17-11-13-24(14-12-17)21-23-19-5-3-4-6-20(19)27-21/h3-10,17,22H,2,11-15H2,1H3
InChIKeyPMXHXYJGANWFKK-UHFFFAOYSA-N
XLogP3.59
TPSA75.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.52
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-acetyl-N-[[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]methyl]benzenesulfonamide
CID 121108464
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
4-ethyl-N-[(1-methylpiperidin-4-yl)methyl]benzenesulfonamide
CID 16887425
4-ethyl-N-[(1-phenylpyrrolidin-3-yl)methyl]benzenesulfonamide
CID 110640330
N-[[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]methyl]butanamide
CID 121109371
methyl 4-[[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methylsulfamoyl]benzoate
CID 90619259
N-(cyclohexylmethyl)-4-ethylbenzenesulfonamide
CID 3776153
N-[[1-(3-cyano-2-pyridinyl)piperidin-4-yl]methyl]-4-ethylbenzenesulfonamide
CID 121108210
1-(1,3-benzoxazol-2-yl)-N-(cyclopropylmethyl)piperidin-4-amine
CID 115307563
N-[[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 90619256
1-[[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]methyl]-3-benzylurea
CID 121109523

Frequently Asked Questions

What is the IUPAC name of N-[[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]methyl]-4-ethylbenzenesulfonamide?
The IUPAC name of N-[[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]methyl]-4-ethylbenzenesulfonamide (CID 121108447) is N-[[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]methyl]-4-ethylbenzenesulfonamide.
What is the SMILES notation for N-[[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]methyl]-4-ethylbenzenesulfonamide?
The canonical SMILES for N-[[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]methyl]-4-ethylbenzenesulfonamide is CCc1ccc(S(=O)(=O)NCC2CCN(c3nc4ccccc4o3)CC2)cc1.
What is the InChIKey of N-[[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]methyl]-4-ethylbenzenesulfonamide?
The InChIKey is PMXHXYJGANWFKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3S/c1-2-16-7-9-18(10-8-16)28(25,26)22-15-17-11-13-24(14-12-17)21-23-19-5-3-4-6-20(19)27-21/h3-10,17,22H,2,11-15H2,1H3.
What are the key properties of N-[[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]methyl]-4-ethylbenzenesulfonamide?
N-[[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]methyl]-4-ethylbenzenesulfonamide has a molecular weight of 399.52 g/mol, XLogP of 3.59, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]methyl]-4-ethylbenzenesulfonamide is sourced from PubChem (CID 121108447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).