5-tert-butyl-N-[2-(4-methoxyphenyl)sulfonylethyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide

C21H28N2O5S — CID 46977166

IUPAC5-tert-butyl-N-[2-(4-methoxyphenyl)sulfonylethyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
SMILESCOc1ccc(S(=O)(=O)CCNC(=O)c2noc3c2CC(C(C)(C)C)CC3)cc1
InChIInChI=1S/C21H28N2O5S/c1-21(2,3)14-5-10-18-17(13-14)19(23-28-18)20(24)22-11-12-29(25,26)16-8-6-15(27-4)7-9-16/h6-9,14H,5,10-13H2,1-4H3,(H,22,24)
InChIKeyXGFNDGYSKHYGNK-UHFFFAOYSA-N
MW420.53 g/mol
LogP3.04
Rot. Bonds6

About 5-tert-butyl-N-[2-(4-methoxyphenyl)sulfonylethyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide

5-tert-butyl-N-[2-(4-methoxyphenyl)sulfonylethyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide (PubChem CID 46977166) has the molecular formula C21H28N2O5S and a molecular weight of 420.53 g/mol. Its IUPAC name is 5-tert-butyl-N-[2-(4-methoxyphenyl)sulfonylethyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide.

Molecular Properties

Compound Name5-tert-butyl-N-[2-(4-methoxyphenyl)sulfonylethyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
PubChem CID46977166
Molecular FormulaC21H28N2O5S
Molecular Weight420.53 g/mol
Exact Mass420.17
IUPAC Name5-tert-butyl-N-[2-(4-methoxyphenyl)sulfonylethyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
SMILESCOc1ccc(S(=O)(=O)CCNC(=O)c2noc3c2CC(C(C)(C)C)CC3)cc1
InChIInChI=1S/C21H28N2O5S/c1-21(2,3)14-5-10-18-17(13-14)19(23-28-18)20(24)22-11-12-29(25,26)16-8-6-15(27-4)7-9-16/h6-9,14H,5,10-13H2,1-4H3,(H,22,24)
InChIKeyXGFNDGYSKHYGNK-UHFFFAOYSA-N
XLogP3.04
TPSA98.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.53
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-tert-butyl-N-[3-(3-methylpyrazol-1-yl)propyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 19323893
5-tert-butyl-N-[(1-methylpyrazol-4-yl)methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 19582083
N-[2-(4-methoxyphenyl)sulfonylethyl]-2,2-dimethylpropanamide
CID 54774387
(5R)-N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-5-tert-butyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 51392091
5-tert-butyl-N-(5-chloro-2-pyridinyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 17023259
(5S)-5-tert-butyl-N-(3-chlorophenyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 41098568
N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-5-tert-butyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 19333346
N-(1-benzylpyrazol-4-yl)-5-tert-butyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 19397570
N-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-5-tert-butyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 19404079
3-[2-(4-methoxyphenyl)sulfonylethyl]-N-[2-(4-methylpiperidin-1-yl)ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 53133966
5-tert-butyl-N-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 19283827
5-tert-butyl-N-[1-[(3,4-dimethoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 19341378

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-N-[2-(4-methoxyphenyl)sulfonylethyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide?
The IUPAC name of 5-tert-butyl-N-[2-(4-methoxyphenyl)sulfonylethyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide (CID 46977166) is 5-tert-butyl-N-[2-(4-methoxyphenyl)sulfonylethyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide.
What is the SMILES notation for 5-tert-butyl-N-[2-(4-methoxyphenyl)sulfonylethyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide?
The canonical SMILES for 5-tert-butyl-N-[2-(4-methoxyphenyl)sulfonylethyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide is COc1ccc(S(=O)(=O)CCNC(=O)c2noc3c2CC(C(C)(C)C)CC3)cc1.
What is the InChIKey of 5-tert-butyl-N-[2-(4-methoxyphenyl)sulfonylethyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide?
The InChIKey is XGFNDGYSKHYGNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O5S/c1-21(2,3)14-5-10-18-17(13-14)19(23-28-18)20(24)22-11-12-29(25,26)16-8-6-15(27-4)7-9-16/h6-9,14H,5,10-13H2,1-4H3,(H,22,24).
What are the key properties of 5-tert-butyl-N-[2-(4-methoxyphenyl)sulfonylethyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide?
5-tert-butyl-N-[2-(4-methoxyphenyl)sulfonylethyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide has a molecular weight of 420.53 g/mol, XLogP of 3.04, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-N-[2-(4-methoxyphenyl)sulfonylethyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide is sourced from PubChem (CID 46977166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).