(2R)-N-cyclooctyl-1-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]pyrrolidine-2-carboxamide

C21H29N3O5S — CID 92870944

IUPAC(2R)-N-cyclooctyl-1-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]pyrrolidine-2-carboxamide
SMILESO=C1COc2ccc(S(=O)(=O)N3CCC[C@@H]3C(=O)NC3CCCCCCC3)cc2N1
InChIInChI=1S/C21H29N3O5S/c25-20-14-29-19-11-10-16(13-17(19)23-20)30(27,28)24-12-6-9-18(24)21(26)22-15-7-4-2-1-3-5-8-15/h10-11,13,15,18H,1-9,12,14H2,(H,22,26)(H,23,25)/t18-/m1/s1
InChIKeyQAGGXYIKYIIAKT-GOSISDBHSA-N
MW435.55 g/mol
LogP2.40
Rot. Bonds4

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

(2R)-N-cyclooctyl-1-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]pyrrolidine-2-carboxamide (PubChem CID 92870944) has the molecular formula C21H29N3O5S and a molecular weight of 435.55 g/mol. Its IUPAC name is (2R)-N-cyclooctyl-1-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R)-N-cyclooctyl-1-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]pyrrolidine-2-carboxamide
PubChem CID92870944
Molecular FormulaC21H29N3O5S
Molecular Weight435.55 g/mol
Exact Mass435.18
IUPAC Name(2R)-N-cyclooctyl-1-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]pyrrolidine-2-carboxamide
SMILESO=C1COc2ccc(S(=O)(=O)N3CCC[C@@H]3C(=O)NC3CCCCCCC3)cc2N1
InChIInChI=1S/C21H29N3O5S/c25-20-14-29-19-11-10-16(13-17(19)23-20)30(27,28)24-12-6-9-18(24)21(26)22-15-7-4-2-1-3-5-8-15/h10-11,13,15,18H,1-9,12,14H2,(H,22,26)(H,23,25)/t18-/m1/s1
InChIKeyQAGGXYIKYIIAKT-GOSISDBHSA-N
XLogP2.40
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.55
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2R)-N-cyclooctyl-1-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]pyrrolidine-2-carboxamide with MolForge

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Related Compounds

1-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-cycloheptylpyrrolidine-2-carboxamide
CID 53068394
(2S)-N-(3,5-dimethylphenyl)-1-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]pyrrolidine-2-carboxamide
CID 92889779
(2S)-N-(3,4-dimethylphenyl)-1-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]pyrrolidine-2-carboxamide
CID 92889775
(2R)-N-(2,5-dimethylphenyl)-1-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]pyrrolidine-2-carboxamide
CID 92889768
N-cyclohexyl-1-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)sulfonyl]pyrrolidine-2-carboxamide
CID 5209840
(2S)-N-(3-methylphenyl)-1-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]pyrrolidine-2-carboxamide
CID 92889805
1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)pyrrolidine-2-carboxamide
CID 75412759
N-(2,5-dimethoxyphenyl)-1-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]pyrrolidine-2-carboxamide
CID 50784719
N-(2-methoxy-5-methylphenyl)-1-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]pyrrolidine-2-carboxamide
CID 50784619
N-cyclohexyl-3-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]propanamide
CID 22551325
1-(4-bromophenyl)sulfonyl-N-cycloheptylpyrrolidine-2-carboxamide
CID 24617140
6-(azepan-1-ylsulfonyl)-4H-1,4-benzoxazin-3-one
CID 22548236

Frequently Asked Questions

What is the IUPAC name of (2R)-N-cyclooctyl-1-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2R)-N-cyclooctyl-1-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]pyrrolidine-2-carboxamide (CID 92870944) is (2R)-N-cyclooctyl-1-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2R)-N-cyclooctyl-1-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2R)-N-cyclooctyl-1-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]pyrrolidine-2-carboxamide is O=C1COc2ccc(S(=O)(=O)N3CCC[C@@H]3C(=O)NC3CCCCCCC3)cc2N1.
What is the InChIKey of (2R)-N-cyclooctyl-1-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]pyrrolidine-2-carboxamide?
The InChIKey is QAGGXYIKYIIAKT-GOSISDBHSA-N. The full InChI is InChI=1S/C21H29N3O5S/c25-20-14-29-19-11-10-16(13-17(19)23-20)30(27,28)24-12-6-9-18(24)21(26)22-15-7-4-2-1-3-5-8-15/h10-11,13,15,18H,1-9,12,14H2,(H,22,26)(H,23,25)/t18-/m1/s1.
What are the key properties of (2R)-N-cyclooctyl-1-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]pyrrolidine-2-carboxamide?
(2R)-N-cyclooctyl-1-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]pyrrolidine-2-carboxamide has a molecular weight of 435.55 g/mol, XLogP of 2.40, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-cyclooctyl-1-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 92870944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).