N-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]benzenesulfonamide

C15H14N2O3S2 — CID 555647

IUPACN-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]benzenesulfonamide
SMILESO=S(=O)(NCCSc1nc2ccccc2o1)c1ccccc1
InChIInChI=1S/C15H14N2O3S2/c18-22(19,12-6-2-1-3-7-12)16-10-11-21-15-17-13-8-4-5-9-14(13)20-15/h1-9,16H,10-11H2
InChIKeyGTYXRBCWTYPUKD-UHFFFAOYSA-N
MW334.42 g/mol
LogP2.90
Rot. Bonds6

About N-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]benzenesulfonamide

N-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]benzenesulfonamide (PubChem CID 555647) has the molecular formula C15H14N2O3S2 and a molecular weight of 334.42 g/mol. Its IUPAC name is N-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]benzenesulfonamide
PubChem CID555647
Molecular FormulaC15H14N2O3S2
Molecular Weight334.42 g/mol
Exact Mass334.04
IUPAC NameN-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]benzenesulfonamide
SMILESO=S(=O)(NCCSc1nc2ccccc2o1)c1ccccc1
InChIInChI=1S/C15H14N2O3S2/c18-22(19,12-6-2-1-3-7-12)16-10-11-21-15-17-13-8-4-5-9-14(13)20-15/h1-9,16H,10-11H2
InChIKeyGTYXRBCWTYPUKD-UHFFFAOYSA-N
XLogP2.90
TPSA72.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(1,3-benzoxazol-2-ylsulfanyl)-N-ethylethanamine
CID 53211552
3-(1,3-benzoxazol-2-ylsulfanyl)propanal
CID 54119103
N-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]cyclopentanamine
CID 62577459
3-(1,3-benzoxazol-2-ylsulfanyl)-N-ethylpropan-1-amine
CID 61386489
2-(3,3-dimethylbutylsulfanyl)-1,3-benzoxazole
CID 69292158
4-(1,3-benzoxazol-2-ylsulfanyl)butan-1-ol
CID 43510116
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[4-(furan-2-ylmethylsulfamoyl)phenyl]acetamide
CID 4882145
9-(1,3-benzoxazol-2-ylsulfanyl)nonane-1-thiol
CID 105344726
2-(9-bromononylsulfanyl)-1,3-benzoxazole
CID 105343447
hydrazinyl 3-(1,3-benzoxazol-2-ylsulfanyl)propanoate
CID 66337338
3-(benzenesulfonyl)propyl 2-(1,3-benzoxazol-2-ylsulfanyl)acetate
CID 55821968
6-(1,3-benzoxazol-2-ylsulfanyl)hexan-3-one
CID 104623359

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]benzenesulfonamide?
The IUPAC name of N-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]benzenesulfonamide (CID 555647) is N-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]benzenesulfonamide.
What is the SMILES notation for N-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]benzenesulfonamide?
The canonical SMILES for N-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]benzenesulfonamide is O=S(=O)(NCCSc1nc2ccccc2o1)c1ccccc1.
What is the InChIKey of N-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]benzenesulfonamide?
The InChIKey is GTYXRBCWTYPUKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O3S2/c18-22(19,12-6-2-1-3-7-12)16-10-11-21-15-17-13-8-4-5-9-14(13)20-15/h1-9,16H,10-11H2.
What are the key properties of N-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]benzenesulfonamide?
N-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]benzenesulfonamide has a molecular weight of 334.42 g/mol, XLogP of 2.90, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]benzenesulfonamide is sourced from PubChem (CID 555647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).