4-[1-[1,3-benzoxazol-2-yl(methyl)amino]ethyl]benzenesulfonamide

C16H17N3O3S — CID 51086703

IUPAC4-[1-[1,3-benzoxazol-2-yl(methyl)amino]ethyl]benzenesulfonamide
SMILESCC(c1ccc(S(N)(=O)=O)cc1)N(C)c1nc2ccccc2o1
InChIInChI=1S/C16H17N3O3S/c1-11(12-7-9-13(10-8-12)23(17,20)21)19(2)16-18-14-5-3-4-6-15(14)22-16/h3-11H,1-2H3,(H2,17,20,21)
InChIKeyAWPIAAKEXUPEGV-UHFFFAOYSA-N
MW331.40 g/mol
LogP2.67
Rot. Bonds4

About 4-[1-[1,3-benzoxazol-2-yl(methyl)amino]ethyl]benzenesulfonamide

4-[1-[1,3-benzoxazol-2-yl(methyl)amino]ethyl]benzenesulfonamide (PubChem CID 51086703) has the molecular formula C16H17N3O3S and a molecular weight of 331.40 g/mol. Its IUPAC name is 4-[1-[1,3-benzoxazol-2-yl(methyl)amino]ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[1-[1,3-benzoxazol-2-yl(methyl)amino]ethyl]benzenesulfonamide
PubChem CID51086703
Molecular FormulaC16H17N3O3S
Molecular Weight331.40 g/mol
Exact Mass331.10
IUPAC Name4-[1-[1,3-benzoxazol-2-yl(methyl)amino]ethyl]benzenesulfonamide
SMILESCC(c1ccc(S(N)(=O)=O)cc1)N(C)c1nc2ccccc2o1
InChIInChI=1S/C16H17N3O3S/c1-11(12-7-9-13(10-8-12)23(17,20)21)19(2)16-18-14-5-3-4-6-15(14)22-16/h3-11H,1-2H3,(H2,17,20,21)
InChIKeyAWPIAAKEXUPEGV-UHFFFAOYSA-N
XLogP2.67
TPSA89.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.40
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-methyl-5-phenyl-N-[(1R)-1-phenylethyl]-1,3-benzoxazol-2-amine
CID 102300839
N-iodo-N-methyl-1,3-benzoxazol-2-amine
CID 142874451
4-[1-[methyl-[6-(trifluoromethyl)pyridazin-3-yl]amino]ethyl]benzenesulfonamide
CID 133433693
4-[1-[methyl-[(E)-2-phenylethenyl]sulfonylamino]ethyl]benzenesulfonamide
CID 51183821
benzenesulfonamide;2-methylpropane
CID 157350693
4-[1-[methyl-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]amino]ethyl]benzenesulfonamide
CID 42918150
3-[(1R)-1-(1,3-benzoxazol-2-ylamino)propyl]benzenesulfonamide
CID 95329361
4-(1,3-benzoxazol-2-ylsulfanyl)-3-chlorobenzenesulfonamide
CID 23501102
N,N-dimethyl-1,3-benzoxazole-2-sulfonamide
CID 71369895
(2S)-2-[1,3-benzoxazol-2-yl(methyl)amino]-N-tert-butylpropanamide
CID 99787469
N,2-dimethyl-N-[1-(4-sulfamoylphenyl)ethyl]benzamide
CID 46635530
3-[1,3-benzoxazol-2-yl(methyl)amino]-N'-hydroxybutanimidamide
CID 63223801

Frequently Asked Questions

What is the IUPAC name of 4-[1-[1,3-benzoxazol-2-yl(methyl)amino]ethyl]benzenesulfonamide?
The IUPAC name of 4-[1-[1,3-benzoxazol-2-yl(methyl)amino]ethyl]benzenesulfonamide (CID 51086703) is 4-[1-[1,3-benzoxazol-2-yl(methyl)amino]ethyl]benzenesulfonamide.
What is the SMILES notation for 4-[1-[1,3-benzoxazol-2-yl(methyl)amino]ethyl]benzenesulfonamide?
The canonical SMILES for 4-[1-[1,3-benzoxazol-2-yl(methyl)amino]ethyl]benzenesulfonamide is CC(c1ccc(S(N)(=O)=O)cc1)N(C)c1nc2ccccc2o1.
What is the InChIKey of 4-[1-[1,3-benzoxazol-2-yl(methyl)amino]ethyl]benzenesulfonamide?
The InChIKey is AWPIAAKEXUPEGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O3S/c1-11(12-7-9-13(10-8-12)23(17,20)21)19(2)16-18-14-5-3-4-6-15(14)22-16/h3-11H,1-2H3,(H2,17,20,21).
What are the key properties of 4-[1-[1,3-benzoxazol-2-yl(methyl)amino]ethyl]benzenesulfonamide?
4-[1-[1,3-benzoxazol-2-yl(methyl)amino]ethyl]benzenesulfonamide has a molecular weight of 331.40 g/mol, XLogP of 2.67, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[1,3-benzoxazol-2-yl(methyl)amino]ethyl]benzenesulfonamide is sourced from PubChem (CID 51086703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).