5-[(4,4-dimethyl-2-oxo-1H-3,1-benzoxazin-6-yl)sulfonyl]-2-propan-2-yl-N-(2-pyridin-2-ylethyl)benzenesulfonamide

C26H29N3O6S2 — CID 57430239

IUPAC5-[(4,4-dimethyl-2-oxo-1H-3,1-benzoxazin-6-yl)sulfonyl]-2-propan-2-yl-N-(2-pyridin-2-ylethyl)benzenesulfonamide
SMILESCC(C)c1ccc(S(=O)(=O)c2ccc3c(c2)C(C)(C)OC(=O)N3)cc1S(=O)(=O)NCCc1ccccn1
InChIInChI=1S/C26H29N3O6S2/c1-17(2)21-10-8-20(16-24(21)37(33,34)28-14-12-18-7-5-6-13-27-18)36(31,32)19-9-11-23-22(15-19)26(3,4)35-25(30)29-23/h5-11,13,15-17,28H,12,14H2,1-4H3,(H,29,30)
InChIKeyBWTFIQLCMONKBB-UHFFFAOYSA-N
MW543.67 g/mol
LogP4.36
Rot. Bonds8

About 5-[(4,4-dimethyl-2-oxo-1H-3,1-benzoxazin-6-yl)sulfonyl]-2-propan-2-yl-N-(2-pyridin-2-ylethyl)benzenesulfonamide

5-[(4,4-dimethyl-2-oxo-1H-3,1-benzoxazin-6-yl)sulfonyl]-2-propan-2-yl-N-(2-pyridin-2-ylethyl)benzenesulfonamide (PubChem CID 57430239) has the molecular formula C26H29N3O6S2 and a molecular weight of 543.67 g/mol. Its IUPAC name is 5-[(4,4-dimethyl-2-oxo-1H-3,1-benzoxazin-6-yl)sulfonyl]-2-propan-2-yl-N-(2-pyridin-2-ylethyl)benzenesulfonamide.

Molecular Properties

Compound Name5-[(4,4-dimethyl-2-oxo-1H-3,1-benzoxazin-6-yl)sulfonyl]-2-propan-2-yl-N-(2-pyridin-2-ylethyl)benzenesulfonamide
PubChem CID57430239
Molecular FormulaC26H29N3O6S2
Molecular Weight543.67 g/mol
Exact Mass543.15
IUPAC Name5-[(4,4-dimethyl-2-oxo-1H-3,1-benzoxazin-6-yl)sulfonyl]-2-propan-2-yl-N-(2-pyridin-2-ylethyl)benzenesulfonamide
SMILESCC(C)c1ccc(S(=O)(=O)c2ccc3c(c2)C(C)(C)OC(=O)N3)cc1S(=O)(=O)NCCc1ccccn1
InChIInChI=1S/C26H29N3O6S2/c1-17(2)21-10-8-20(16-24(21)37(33,34)28-14-12-18-7-5-6-13-27-18)36(31,32)19-9-11-23-22(15-19)26(3,4)35-25(30)29-23/h5-11,13,15-17,28H,12,14H2,1-4H3,(H,29,30)
InChIKeyBWTFIQLCMONKBB-UHFFFAOYSA-N
XLogP4.36
TPSA131.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.67
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[(4,4-dimethyl-2-oxo-1H-3,1-benzoxazin-6-yl)sulfonyl]-2-propan-2-yl-N-(2-pyridin-2-ylethyl)benzenesulfonamide?
The IUPAC name of 5-[(4,4-dimethyl-2-oxo-1H-3,1-benzoxazin-6-yl)sulfonyl]-2-propan-2-yl-N-(2-pyridin-2-ylethyl)benzenesulfonamide (CID 57430239) is 5-[(4,4-dimethyl-2-oxo-1H-3,1-benzoxazin-6-yl)sulfonyl]-2-propan-2-yl-N-(2-pyridin-2-ylethyl)benzenesulfonamide.
What is the SMILES notation for 5-[(4,4-dimethyl-2-oxo-1H-3,1-benzoxazin-6-yl)sulfonyl]-2-propan-2-yl-N-(2-pyridin-2-ylethyl)benzenesulfonamide?
The canonical SMILES for 5-[(4,4-dimethyl-2-oxo-1H-3,1-benzoxazin-6-yl)sulfonyl]-2-propan-2-yl-N-(2-pyridin-2-ylethyl)benzenesulfonamide is CC(C)c1ccc(S(=O)(=O)c2ccc3c(c2)C(C)(C)OC(=O)N3)cc1S(=O)(=O)NCCc1ccccn1.
What is the InChIKey of 5-[(4,4-dimethyl-2-oxo-1H-3,1-benzoxazin-6-yl)sulfonyl]-2-propan-2-yl-N-(2-pyridin-2-ylethyl)benzenesulfonamide?
The InChIKey is BWTFIQLCMONKBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O6S2/c1-17(2)21-10-8-20(16-24(21)37(33,34)28-14-12-18-7-5-6-13-27-18)36(31,32)19-9-11-23-22(15-19)26(3,4)35-25(30)29-23/h5-11,13,15-17,28H,12,14H2,1-4H3,(H,29,30).
What are the key properties of 5-[(4,4-dimethyl-2-oxo-1H-3,1-benzoxazin-6-yl)sulfonyl]-2-propan-2-yl-N-(2-pyridin-2-ylethyl)benzenesulfonamide?
5-[(4,4-dimethyl-2-oxo-1H-3,1-benzoxazin-6-yl)sulfonyl]-2-propan-2-yl-N-(2-pyridin-2-ylethyl)benzenesulfonamide has a molecular weight of 543.67 g/mol, XLogP of 4.36, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4,4-dimethyl-2-oxo-1H-3,1-benzoxazin-6-yl)sulfonyl]-2-propan-2-yl-N-(2-pyridin-2-ylethyl)benzenesulfonamide is sourced from PubChem (CID 57430239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).