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

C22H25N3O6S — CID 93050516

IUPAC(2R)-N-[(3-methoxyphenyl)methyl]-1-[[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]sulfonyl]pyrrolidine-2-carboxamide
SMILESCOc1cccc(CNC(=O)[C@H]2CCCN2S(=O)(=O)c2ccc3c(c2)NC(=O)[C@@H](C)O3)c1
InChIInChI=1S/C22H25N3O6S/c1-14-21(26)24-18-12-17(8-9-20(18)31-14)32(28,29)25-10-4-7-19(25)22(27)23-13-15-5-3-6-16(11-15)30-2/h3,5-6,8-9,11-12,14,19H,4,7,10,13H2,1-2H3,(H,23,27)(H,24,26)/t14-,19-/m1/s1
InChIKeyBVMILSKBFIXYQS-AUUYWEPGSA-N
MW459.52 g/mol
LogP1.88
Rot. Bonds6

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

(2R)-N-[(3-methoxyphenyl)methyl]-1-[[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]sulfonyl]pyrrolidine-2-carboxamide (PubChem CID 93050516) has the molecular formula C22H25N3O6S and a molecular weight of 459.52 g/mol. Its IUPAC name is (2R)-N-[(3-methoxyphenyl)methyl]-1-[[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]sulfonyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R)-N-[(3-methoxyphenyl)methyl]-1-[[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]sulfonyl]pyrrolidine-2-carboxamide
PubChem CID93050516
Molecular FormulaC22H25N3O6S
Molecular Weight459.52 g/mol
Exact Mass459.15
IUPAC Name(2R)-N-[(3-methoxyphenyl)methyl]-1-[[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]sulfonyl]pyrrolidine-2-carboxamide
SMILESCOc1cccc(CNC(=O)[C@H]2CCCN2S(=O)(=O)c2ccc3c(c2)NC(=O)[C@@H](C)O3)c1
InChIInChI=1S/C22H25N3O6S/c1-14-21(26)24-18-12-17(8-9-20(18)31-14)32(28,29)25-10-4-7-19(25)22(27)23-13-15-5-3-6-16(11-15)30-2/h3,5-6,8-9,11-12,14,19H,4,7,10,13H2,1-2H3,(H,23,27)(H,24,26)/t14-,19-/m1/s1
InChIKeyBVMILSKBFIXYQS-AUUYWEPGSA-N
XLogP1.88
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.52
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-1-[[(2R)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-[(3-methoxyphenyl)methyl]pyrrolidine-2-carboxamide
CID 93065699
1-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]-N-[(4-methylphenyl)methyl]pyrrolidine-2-carboxamide
CID 50784705
(2S)-N-[(3-methoxyphenyl)methyl]-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]pyrrolidine-2-carboxamide
CID 93060361
(2S)-1-[[(2R)-1-acetyl-2-methyl-2,3-dihydroindol-5-yl]sulfonyl]-N-[(3-methoxyphenyl)methyl]pyrrolidine-2-carboxamide
CID 99733833
(2R)-N-(3-chloro-2-methylphenyl)-1-[[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]sulfonyl]pyrrolidine-2-carboxamide
CID 92889823
(2S)-N-(3-chloro-4-methylphenyl)-1-[[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]sulfonyl]pyrrolidine-2-carboxamide
CID 93050512
(2R)-1-[[(2S)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-[(2-methoxyphenyl)methyl]pyrrolidine-2-carboxamide
CID 98747340
1-(4-fluorophenyl)sulfonyl-N-[[3-(4-methoxyphenyl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 75298437
1-(benzenesulfonyl)-N-[(3-propoxyphenyl)methyl]pyrrolidine-2-carboxamide
CID 70941063
(2S)-1-(4-fluorophenyl)sulfonyl-N-[[3-(2-phenylethoxy)phenyl]methyl]pyrrolidine-2-carboxamide
CID 118413634
1-[(2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-[(2-methylphenyl)methyl]pyrrolidine-2-carboxamide
CID 53068393
(2R)-1-(3-methoxyphenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 2215364

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(3-methoxyphenyl)methyl]-1-[[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]sulfonyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2R)-N-[(3-methoxyphenyl)methyl]-1-[[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]sulfonyl]pyrrolidine-2-carboxamide (CID 93050516) is (2R)-N-[(3-methoxyphenyl)methyl]-1-[[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]sulfonyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2R)-N-[(3-methoxyphenyl)methyl]-1-[[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]sulfonyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2R)-N-[(3-methoxyphenyl)methyl]-1-[[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]sulfonyl]pyrrolidine-2-carboxamide is COc1cccc(CNC(=O)[C@H]2CCCN2S(=O)(=O)c2ccc3c(c2)NC(=O)[C@@H](C)O3)c1.
What is the InChIKey of (2R)-N-[(3-methoxyphenyl)methyl]-1-[[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]sulfonyl]pyrrolidine-2-carboxamide?
The InChIKey is BVMILSKBFIXYQS-AUUYWEPGSA-N. The full InChI is InChI=1S/C22H25N3O6S/c1-14-21(26)24-18-12-17(8-9-20(18)31-14)32(28,29)25-10-4-7-19(25)22(27)23-13-15-5-3-6-16(11-15)30-2/h3,5-6,8-9,11-12,14,19H,4,7,10,13H2,1-2H3,(H,23,27)(H,24,26)/t14-,19-/m1/s1.
What are the key properties of (2R)-N-[(3-methoxyphenyl)methyl]-1-[[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]sulfonyl]pyrrolidine-2-carboxamide?
(2R)-N-[(3-methoxyphenyl)methyl]-1-[[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]sulfonyl]pyrrolidine-2-carboxamide has a molecular weight of 459.52 g/mol, XLogP of 1.88, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(3-methoxyphenyl)methyl]-1-[[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]sulfonyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 93050516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).