N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-(4-propan-2-ylsulfanylphenyl)benzenesulfonamide

C20H22N2O3S2 — CID 10501299

IUPACN-(3,4-dimethyl-1,2-oxazol-5-yl)-2-(4-propan-2-ylsulfanylphenyl)benzenesulfonamide
SMILESCc1noc(NS(=O)(=O)c2ccccc2-c2ccc(SC(C)C)cc2)c1C
InChIInChI=1S/C20H22N2O3S2/c1-13(2)26-17-11-9-16(10-12-17)18-7-5-6-8-19(18)27(23,24)22-20-14(3)15(4)21-25-20/h5-13,22H,1-4H3
InChIKeyAHEDUZDNVCGQSP-UHFFFAOYSA-N
MW402.54 g/mol
LogP5.26
Rot. Bonds6

About N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-(4-propan-2-ylsulfanylphenyl)benzenesulfonamide

N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-(4-propan-2-ylsulfanylphenyl)benzenesulfonamide (PubChem CID 10501299) has the molecular formula C20H22N2O3S2 and a molecular weight of 402.54 g/mol. Its IUPAC name is N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-(4-propan-2-ylsulfanylphenyl)benzenesulfonamide.

Molecular Properties

Compound NameN-(3,4-dimethyl-1,2-oxazol-5-yl)-2-(4-propan-2-ylsulfanylphenyl)benzenesulfonamide
PubChem CID10501299
Molecular FormulaC20H22N2O3S2
Molecular Weight402.54 g/mol
Exact Mass402.11
IUPAC NameN-(3,4-dimethyl-1,2-oxazol-5-yl)-2-(4-propan-2-ylsulfanylphenyl)benzenesulfonamide
SMILESCc1noc(NS(=O)(=O)c2ccccc2-c2ccc(SC(C)C)cc2)c1C
InChIInChI=1S/C20H22N2O3S2/c1-13(2)26-17-11-9-16(10-12-17)18-7-5-6-8-19(18)27(23,24)22-20-14(3)15(4)21-25-20/h5-13,22H,1-4H3
InChIKeyAHEDUZDNVCGQSP-UHFFFAOYSA-N
XLogP5.26
TPSA72.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.54
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-(4-propan-2-ylsulfanylphenyl)benzenesulfonamide?
The IUPAC name of N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-(4-propan-2-ylsulfanylphenyl)benzenesulfonamide (CID 10501299) is N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-(4-propan-2-ylsulfanylphenyl)benzenesulfonamide.
What is the SMILES notation for N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-(4-propan-2-ylsulfanylphenyl)benzenesulfonamide?
The canonical SMILES for N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-(4-propan-2-ylsulfanylphenyl)benzenesulfonamide is Cc1noc(NS(=O)(=O)c2ccccc2-c2ccc(SC(C)C)cc2)c1C.
What is the InChIKey of N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-(4-propan-2-ylsulfanylphenyl)benzenesulfonamide?
The InChIKey is AHEDUZDNVCGQSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O3S2/c1-13(2)26-17-11-9-16(10-12-17)18-7-5-6-8-19(18)27(23,24)22-20-14(3)15(4)21-25-20/h5-13,22H,1-4H3.
What are the key properties of N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-(4-propan-2-ylsulfanylphenyl)benzenesulfonamide?
N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-(4-propan-2-ylsulfanylphenyl)benzenesulfonamide has a molecular weight of 402.54 g/mol, XLogP of 5.26, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-(4-propan-2-ylsulfanylphenyl)benzenesulfonamide is sourced from PubChem (CID 10501299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).