1-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-cycloheptylpyrrolidine-2-carboxamide

C20H26ClN3O5S — CID 53068394

IUPAC1-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-cycloheptylpyrrolidine-2-carboxamide
SMILESO=C1COc2cc(S(=O)(=O)N3CCCC3C(=O)NC3CCCCCC3)c(Cl)cc2N1
InChIInChI=1S/C20H26ClN3O5S/c21-14-10-15-17(29-12-19(25)23-15)11-18(14)30(27,28)24-9-5-8-16(24)20(26)22-13-6-3-1-2-4-7-13/h10-11,13,16H,1-9,12H2,(H,22,26)(H,23,25)
InChIKeyGDTJUFPROXFKHQ-UHFFFAOYSA-N
MW455.96 g/mol
LogP2.66
Rot. Bonds4

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

1-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-cycloheptylpyrrolidine-2-carboxamide (PubChem CID 53068394) has the molecular formula C20H26ClN3O5S and a molecular weight of 455.96 g/mol. Its IUPAC name is 1-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-cycloheptylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-cycloheptylpyrrolidine-2-carboxamide
PubChem CID53068394
Molecular FormulaC20H26ClN3O5S
Molecular Weight455.96 g/mol
Exact Mass455.13
IUPAC Name1-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-cycloheptylpyrrolidine-2-carboxamide
SMILESO=C1COc2cc(S(=O)(=O)N3CCCC3C(=O)NC3CCCCCC3)c(Cl)cc2N1
InChIInChI=1S/C20H26ClN3O5S/c21-14-10-15-17(29-12-19(25)23-15)11-18(14)30(27,28)24-9-5-8-16(24)20(26)22-13-6-3-1-2-4-7-13/h10-11,13,16H,1-9,12H2,(H,22,26)(H,23,25)
InChIKeyGDTJUFPROXFKHQ-UHFFFAOYSA-N
XLogP2.66
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.96
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-cycloheptylpyrrolidine-2-carboxamide?
The IUPAC name of 1-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-cycloheptylpyrrolidine-2-carboxamide (CID 53068394) is 1-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-cycloheptylpyrrolidine-2-carboxamide.
What is the SMILES notation for 1-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-cycloheptylpyrrolidine-2-carboxamide?
The canonical SMILES for 1-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-cycloheptylpyrrolidine-2-carboxamide is O=C1COc2cc(S(=O)(=O)N3CCCC3C(=O)NC3CCCCCC3)c(Cl)cc2N1.
What is the InChIKey of 1-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-cycloheptylpyrrolidine-2-carboxamide?
The InChIKey is GDTJUFPROXFKHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26ClN3O5S/c21-14-10-15-17(29-12-19(25)23-15)11-18(14)30(27,28)24-9-5-8-16(24)20(26)22-13-6-3-1-2-4-7-13/h10-11,13,16H,1-9,12H2,(H,22,26)(H,23,25).
What are the key properties of 1-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-cycloheptylpyrrolidine-2-carboxamide?
1-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-cycloheptylpyrrolidine-2-carboxamide has a molecular weight of 455.96 g/mol, XLogP of 2.66, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-cycloheptylpyrrolidine-2-carboxamide is sourced from PubChem (CID 53068394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).