N-ethyl-3-[[(2-methyl-4,5,6,7-tetrahydro-1,3-benzoxazol-4-yl)amino]methyl]benzenesulfonamide

C17H23N3O3S — CID 154787187

IUPACN-ethyl-3-[[(2-methyl-4,5,6,7-tetrahydro-1,3-benzoxazol-4-yl)amino]methyl]benzenesulfonamide
SMILESCCNS(=O)(=O)c1cccc(CNC2CCCc3oc(C)nc32)c1
InChIInChI=1S/C17H23N3O3S/c1-3-19-24(21,22)14-7-4-6-13(10-14)11-18-15-8-5-9-16-17(15)20-12(2)23-16/h4,6-7,10,15,18-19H,3,5,8-9,11H2,1-2H3
InChIKeyDBVIGKAZAVYQJV-UHFFFAOYSA-N
MW349.46 g/mol
LogP2.45
Rot. Bonds6

About N-ethyl-3-[[(2-methyl-4,5,6,7-tetrahydro-1,3-benzoxazol-4-yl)amino]methyl]benzenesulfonamide

N-ethyl-3-[[(2-methyl-4,5,6,7-tetrahydro-1,3-benzoxazol-4-yl)amino]methyl]benzenesulfonamide (PubChem CID 154787187) has the molecular formula C17H23N3O3S and a molecular weight of 349.46 g/mol. Its IUPAC name is N-ethyl-3-[[(2-methyl-4,5,6,7-tetrahydro-1,3-benzoxazol-4-yl)amino]methyl]benzenesulfonamide.

Molecular Properties

Compound NameN-ethyl-3-[[(2-methyl-4,5,6,7-tetrahydro-1,3-benzoxazol-4-yl)amino]methyl]benzenesulfonamide
PubChem CID154787187
Molecular FormulaC17H23N3O3S
Molecular Weight349.46 g/mol
Exact Mass349.15
IUPAC NameN-ethyl-3-[[(2-methyl-4,5,6,7-tetrahydro-1,3-benzoxazol-4-yl)amino]methyl]benzenesulfonamide
SMILESCCNS(=O)(=O)c1cccc(CNC2CCCc3oc(C)nc32)c1
InChIInChI=1S/C17H23N3O3S/c1-3-19-24(21,22)14-7-4-6-13(10-14)11-18-15-8-5-9-16-17(15)20-12(2)23-16/h4,6-7,10,15,18-19H,3,5,8-9,11H2,1-2H3
InChIKeyDBVIGKAZAVYQJV-UHFFFAOYSA-N
XLogP2.45
TPSA84.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.46
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-3-[[(2-methyl-4,5,6,7-tetrahydro-1,3-benzoxazol-4-yl)amino]methyl]benzenesulfonamide?
The IUPAC name of N-ethyl-3-[[(2-methyl-4,5,6,7-tetrahydro-1,3-benzoxazol-4-yl)amino]methyl]benzenesulfonamide (CID 154787187) is N-ethyl-3-[[(2-methyl-4,5,6,7-tetrahydro-1,3-benzoxazol-4-yl)amino]methyl]benzenesulfonamide.
What is the SMILES notation for N-ethyl-3-[[(2-methyl-4,5,6,7-tetrahydro-1,3-benzoxazol-4-yl)amino]methyl]benzenesulfonamide?
The canonical SMILES for N-ethyl-3-[[(2-methyl-4,5,6,7-tetrahydro-1,3-benzoxazol-4-yl)amino]methyl]benzenesulfonamide is CCNS(=O)(=O)c1cccc(CNC2CCCc3oc(C)nc32)c1.
What is the InChIKey of N-ethyl-3-[[(2-methyl-4,5,6,7-tetrahydro-1,3-benzoxazol-4-yl)amino]methyl]benzenesulfonamide?
The InChIKey is DBVIGKAZAVYQJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O3S/c1-3-19-24(21,22)14-7-4-6-13(10-14)11-18-15-8-5-9-16-17(15)20-12(2)23-16/h4,6-7,10,15,18-19H,3,5,8-9,11H2,1-2H3.
What are the key properties of N-ethyl-3-[[(2-methyl-4,5,6,7-tetrahydro-1,3-benzoxazol-4-yl)amino]methyl]benzenesulfonamide?
N-ethyl-3-[[(2-methyl-4,5,6,7-tetrahydro-1,3-benzoxazol-4-yl)amino]methyl]benzenesulfonamide has a molecular weight of 349.46 g/mol, XLogP of 2.45, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-3-[[(2-methyl-4,5,6,7-tetrahydro-1,3-benzoxazol-4-yl)amino]methyl]benzenesulfonamide is sourced from PubChem (CID 154787187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).