N-(3,6-dimethyl-1,2-benzoxazol-5-yl)propane-1-sulfonamide

C12H16N2O3S — CID 141414549

IUPACN-(3,6-dimethyl-1,2-benzoxazol-5-yl)propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1cc2c(C)noc2cc1C
InChIInChI=1S/C12H16N2O3S/c1-4-5-18(15,16)14-11-7-10-9(3)13-17-12(10)6-8(11)2/h6-7,14H,4-5H2,1-3H3
InChIKeyPZLGOWHAMWJFNY-UHFFFAOYSA-N
MW268.34 g/mol
LogP2.60
Rot. Bonds4

About N-(3,6-dimethyl-1,2-benzoxazol-5-yl)propane-1-sulfonamide

N-(3,6-dimethyl-1,2-benzoxazol-5-yl)propane-1-sulfonamide (PubChem CID 141414549) has the molecular formula C12H16N2O3S and a molecular weight of 268.34 g/mol. Its IUPAC name is N-(3,6-dimethyl-1,2-benzoxazol-5-yl)propane-1-sulfonamide.

Molecular Properties

Compound NameN-(3,6-dimethyl-1,2-benzoxazol-5-yl)propane-1-sulfonamide
PubChem CID141414549
Molecular FormulaC12H16N2O3S
Molecular Weight268.34 g/mol
Exact Mass268.09
IUPAC NameN-(3,6-dimethyl-1,2-benzoxazol-5-yl)propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1cc2c(C)noc2cc1C
InChIInChI=1S/C12H16N2O3S/c1-4-5-18(15,16)14-11-7-10-9(3)13-17-12(10)6-8(11)2/h6-7,14H,4-5H2,1-3H3
InChIKeyPZLGOWHAMWJFNY-UHFFFAOYSA-N
XLogP2.60
TPSA72.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.34
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(3,6-dimethyl-1,2-benzoxazol-5-yl)propane-1-sulfonamide?
The IUPAC name of N-(3,6-dimethyl-1,2-benzoxazol-5-yl)propane-1-sulfonamide (CID 141414549) is N-(3,6-dimethyl-1,2-benzoxazol-5-yl)propane-1-sulfonamide.
What is the SMILES notation for N-(3,6-dimethyl-1,2-benzoxazol-5-yl)propane-1-sulfonamide?
The canonical SMILES for N-(3,6-dimethyl-1,2-benzoxazol-5-yl)propane-1-sulfonamide is CCCS(=O)(=O)Nc1cc2c(C)noc2cc1C.
What is the InChIKey of N-(3,6-dimethyl-1,2-benzoxazol-5-yl)propane-1-sulfonamide?
The InChIKey is PZLGOWHAMWJFNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3S/c1-4-5-18(15,16)14-11-7-10-9(3)13-17-12(10)6-8(11)2/h6-7,14H,4-5H2,1-3H3.
What are the key properties of N-(3,6-dimethyl-1,2-benzoxazol-5-yl)propane-1-sulfonamide?
N-(3,6-dimethyl-1,2-benzoxazol-5-yl)propane-1-sulfonamide has a molecular weight of 268.34 g/mol, XLogP of 2.60, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,6-dimethyl-1,2-benzoxazol-5-yl)propane-1-sulfonamide is sourced from PubChem (CID 141414549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).