3-methyl-N-[(1-methylpyrrol-2-yl)methyl]-2-oxo-N-(thiophen-2-ylmethyl)-1,3-benzoxazole-5-sulfonamide

C19H19N3O4S2 — CID 71806194

IUPAC3-methyl-N-[(1-methylpyrrol-2-yl)methyl]-2-oxo-N-(thiophen-2-ylmethyl)-1,3-benzoxazole-5-sulfonamide
SMILESCn1cccc1CN(Cc1cccs1)S(=O)(=O)c1ccc2oc(=O)n(C)c2c1
InChIInChI=1S/C19H19N3O4S2/c1-20-9-3-5-14(20)12-22(13-15-6-4-10-27-15)28(24,25)16-7-8-18-17(11-16)21(2)19(23)26-18/h3-11H,12-13H2,1-2H3
InChIKeyXGMSRZKDHROHTK-UHFFFAOYSA-N
MW417.51 g/mol
LogP2.92
Rot. Bonds6

About 3-methyl-N-[(1-methylpyrrol-2-yl)methyl]-2-oxo-N-(thiophen-2-ylmethyl)-1,3-benzoxazole-5-sulfonamide

3-methyl-N-[(1-methylpyrrol-2-yl)methyl]-2-oxo-N-(thiophen-2-ylmethyl)-1,3-benzoxazole-5-sulfonamide (PubChem CID 71806194) has the molecular formula C19H19N3O4S2 and a molecular weight of 417.51 g/mol. Its IUPAC name is 3-methyl-N-[(1-methylpyrrol-2-yl)methyl]-2-oxo-N-(thiophen-2-ylmethyl)-1,3-benzoxazole-5-sulfonamide.

Molecular Properties

Compound Name3-methyl-N-[(1-methylpyrrol-2-yl)methyl]-2-oxo-N-(thiophen-2-ylmethyl)-1,3-benzoxazole-5-sulfonamide
PubChem CID71806194
Molecular FormulaC19H19N3O4S2
Molecular Weight417.51 g/mol
Exact Mass417.08
IUPAC Name3-methyl-N-[(1-methylpyrrol-2-yl)methyl]-2-oxo-N-(thiophen-2-ylmethyl)-1,3-benzoxazole-5-sulfonamide
SMILESCn1cccc1CN(Cc1cccs1)S(=O)(=O)c1ccc2oc(=O)n(C)c2c1
InChIInChI=1S/C19H19N3O4S2/c1-20-9-3-5-14(20)12-22(13-15-6-4-10-27-15)28(24,25)16-7-8-18-17(11-16)21(2)19(23)26-18/h3-11H,12-13H2,1-2H3
InChIKeyXGMSRZKDHROHTK-UHFFFAOYSA-N
XLogP2.92
TPSA77.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[(1-methylpyrrol-2-yl)methyl]-2-oxo-N-(thiophen-2-ylmethyl)-1,3-benzoxazole-5-sulfonamide?
The IUPAC name of 3-methyl-N-[(1-methylpyrrol-2-yl)methyl]-2-oxo-N-(thiophen-2-ylmethyl)-1,3-benzoxazole-5-sulfonamide (CID 71806194) is 3-methyl-N-[(1-methylpyrrol-2-yl)methyl]-2-oxo-N-(thiophen-2-ylmethyl)-1,3-benzoxazole-5-sulfonamide.
What is the SMILES notation for 3-methyl-N-[(1-methylpyrrol-2-yl)methyl]-2-oxo-N-(thiophen-2-ylmethyl)-1,3-benzoxazole-5-sulfonamide?
The canonical SMILES for 3-methyl-N-[(1-methylpyrrol-2-yl)methyl]-2-oxo-N-(thiophen-2-ylmethyl)-1,3-benzoxazole-5-sulfonamide is Cn1cccc1CN(Cc1cccs1)S(=O)(=O)c1ccc2oc(=O)n(C)c2c1.
What is the InChIKey of 3-methyl-N-[(1-methylpyrrol-2-yl)methyl]-2-oxo-N-(thiophen-2-ylmethyl)-1,3-benzoxazole-5-sulfonamide?
The InChIKey is XGMSRZKDHROHTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O4S2/c1-20-9-3-5-14(20)12-22(13-15-6-4-10-27-15)28(24,25)16-7-8-18-17(11-16)21(2)19(23)26-18/h3-11H,12-13H2,1-2H3.
What are the key properties of 3-methyl-N-[(1-methylpyrrol-2-yl)methyl]-2-oxo-N-(thiophen-2-ylmethyl)-1,3-benzoxazole-5-sulfonamide?
3-methyl-N-[(1-methylpyrrol-2-yl)methyl]-2-oxo-N-(thiophen-2-ylmethyl)-1,3-benzoxazole-5-sulfonamide has a molecular weight of 417.51 g/mol, XLogP of 2.92, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[(1-methylpyrrol-2-yl)methyl]-2-oxo-N-(thiophen-2-ylmethyl)-1,3-benzoxazole-5-sulfonamide is sourced from PubChem (CID 71806194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).