1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(2-phenylpropyl)pyrrolidine-2-carboxamide

C23H27N3O5S — CID 53068334

IUPAC1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(2-phenylpropyl)pyrrolidine-2-carboxamide
SMILESCc1cc2c(cc1S(=O)(=O)N1CCCC1C(=O)NCC(C)c1ccccc1)OCC(=O)N2
InChIInChI=1S/C23H27N3O5S/c1-15-11-18-20(31-14-22(27)25-18)12-21(15)32(29,30)26-10-6-9-19(26)23(28)24-13-16(2)17-7-4-3-5-8-17/h3-5,7-8,11-12,16,19H,6,9-10,13-14H2,1-2H3,(H,24,28)(H,25,27)
InChIKeyDPPUOHDTKUFEFK-UHFFFAOYSA-N
MW457.55 g/mol
LogP2.40
Rot. Bonds6

About 1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(2-phenylpropyl)pyrrolidine-2-carboxamide

1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(2-phenylpropyl)pyrrolidine-2-carboxamide (PubChem CID 53068334) has the molecular formula C23H27N3O5S and a molecular weight of 457.55 g/mol. Its IUPAC name is 1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(2-phenylpropyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(2-phenylpropyl)pyrrolidine-2-carboxamide
PubChem CID53068334
Molecular FormulaC23H27N3O5S
Molecular Weight457.55 g/mol
Exact Mass457.17
IUPAC Name1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(2-phenylpropyl)pyrrolidine-2-carboxamide
SMILESCc1cc2c(cc1S(=O)(=O)N1CCCC1C(=O)NCC(C)c1ccccc1)OCC(=O)N2
InChIInChI=1S/C23H27N3O5S/c1-15-11-18-20(31-14-22(27)25-18)12-21(15)32(29,30)26-10-6-9-19(26)23(28)24-13-16(2)17-7-4-3-5-8-17/h3-5,7-8,11-12,16,19H,6,9-10,13-14H2,1-2H3,(H,24,28)(H,25,27)
InChIKeyDPPUOHDTKUFEFK-UHFFFAOYSA-N
XLogP2.40
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.55
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(2-phenylpropyl)pyrrolidine-2-carboxamide?
The IUPAC name of 1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(2-phenylpropyl)pyrrolidine-2-carboxamide (CID 53068334) is 1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(2-phenylpropyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(2-phenylpropyl)pyrrolidine-2-carboxamide?
The canonical SMILES for 1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(2-phenylpropyl)pyrrolidine-2-carboxamide is Cc1cc2c(cc1S(=O)(=O)N1CCCC1C(=O)NCC(C)c1ccccc1)OCC(=O)N2.
What is the InChIKey of 1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(2-phenylpropyl)pyrrolidine-2-carboxamide?
The InChIKey is DPPUOHDTKUFEFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O5S/c1-15-11-18-20(31-14-22(27)25-18)12-21(15)32(29,30)26-10-6-9-19(26)23(28)24-13-16(2)17-7-4-3-5-8-17/h3-5,7-8,11-12,16,19H,6,9-10,13-14H2,1-2H3,(H,24,28)(H,25,27).
What are the key properties of 1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(2-phenylpropyl)pyrrolidine-2-carboxamide?
1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(2-phenylpropyl)pyrrolidine-2-carboxamide has a molecular weight of 457.55 g/mol, XLogP of 2.40, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(2-phenylpropyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 53068334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).