N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]benzamide

C22H25N3O6S — CID 3245607

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]benzamide
SMILESCOc1ccc(CCNC(=O)c2ccc(NS(=O)(=O)c3c(C)noc3C)cc2)cc1OC
InChIInChI=1S/C22H25N3O6S/c1-14-21(15(2)31-24-14)32(27,28)25-18-8-6-17(7-9-18)22(26)23-12-11-16-5-10-19(29-3)20(13-16)30-4/h5-10,13,25H,11-12H2,1-4H3,(H,23,26)
InChIKeyPMBHJKXKXBAVIP-UHFFFAOYSA-N
MW459.52 g/mol
LogP3.08
Rot. Bonds9

About N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]benzamide

N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]benzamide (PubChem CID 3245607) has the molecular formula C22H25N3O6S and a molecular weight of 459.52 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]benzamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]benzamide
PubChem CID3245607
Molecular FormulaC22H25N3O6S
Molecular Weight459.52 g/mol
Exact Mass459.15
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]benzamide
SMILESCOc1ccc(CCNC(=O)c2ccc(NS(=O)(=O)c3c(C)noc3C)cc2)cc1OC
InChIInChI=1S/C22H25N3O6S/c1-14-21(15(2)31-24-14)32(27,28)25-18-8-6-17(7-9-18)22(26)23-12-11-16-5-10-19(29-3)20(13-16)30-4/h5-10,13,25H,11-12H2,1-4H3,(H,23,26)
InChIKeyPMBHJKXKXBAVIP-UHFFFAOYSA-N
XLogP3.08
TPSA119.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.52
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]benzamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]benzamide (CID 3245607) is N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]benzamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]benzamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]benzamide is COc1ccc(CCNC(=O)c2ccc(NS(=O)(=O)c3c(C)noc3C)cc2)cc1OC.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]benzamide?
The InChIKey is PMBHJKXKXBAVIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O6S/c1-14-21(15(2)31-24-14)32(27,28)25-18-8-6-17(7-9-18)22(26)23-12-11-16-5-10-19(29-3)20(13-16)30-4/h5-10,13,25H,11-12H2,1-4H3,(H,23,26).
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]benzamide?
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]benzamide has a molecular weight of 459.52 g/mol, XLogP of 3.08, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]benzamide is sourced from PubChem (CID 3245607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).