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

C22H25N3O6S — CID 93060361

IUPAC(2S)-N-[(3-methoxyphenyl)methyl]-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]pyrrolidine-2-carboxamide
SMILESCOc1cccc(CNC(=O)[C@@H]2CCCN2S(=O)(=O)c2cc3c(cc2C)NC(=O)CO3)c1
InChIInChI=1S/C22H25N3O6S/c1-14-9-17-19(31-13-21(26)24-17)11-20(14)32(28,29)25-8-4-7-18(25)22(27)23-12-15-5-3-6-16(10-15)30-2/h3,5-6,9-11,18H,4,7-8,12-13H2,1-2H3,(H,23,27)(H,24,26)/t18-/m0/s1
InChIKeyWLQGGZVRSHWDIV-SFHVURJKSA-N
MW459.52 g/mol
LogP1.80
Rot. Bonds6

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

(2S)-N-[(3-methoxyphenyl)methyl]-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]pyrrolidine-2-carboxamide (PubChem CID 93060361) has the molecular formula C22H25N3O6S and a molecular weight of 459.52 g/mol. Its IUPAC name is (2S)-N-[(3-methoxyphenyl)methyl]-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(3-methoxyphenyl)methyl]-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]pyrrolidine-2-carboxamide
PubChem CID93060361
Molecular FormulaC22H25N3O6S
Molecular Weight459.52 g/mol
Exact Mass459.15
IUPAC Name(2S)-N-[(3-methoxyphenyl)methyl]-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]pyrrolidine-2-carboxamide
SMILESCOc1cccc(CNC(=O)[C@@H]2CCCN2S(=O)(=O)c2cc3c(cc2C)NC(=O)CO3)c1
InChIInChI=1S/C22H25N3O6S/c1-14-9-17-19(31-13-21(26)24-17)11-20(14)32(28,29)25-8-4-7-18(25)22(27)23-12-15-5-3-6-16(10-15)30-2/h3,5-6,9-11,18H,4,7-8,12-13H2,1-2H3,(H,23,27)(H,24,26)/t18-/m0/s1
InChIKeyWLQGGZVRSHWDIV-SFHVURJKSA-N
XLogP1.80
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 ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(4-methoxyphenyl)methyl]-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]pyrrolidine-2-carboxamide
CID 53009247
(2S)-1-[[(2R)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-[(3-methoxyphenyl)methyl]pyrrolidine-2-carboxamide
CID 93065699
N-[(2,5-dimethoxyphenyl)methyl]-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]pyrrolidine-2-carboxamide
CID 53006281
(2S)-N-(3-methoxyphenyl)-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]pyrrolidine-2-carboxamide
CID 93065669
(2R)-N-[(2-methoxyphenyl)methyl]-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]pyrrolidine-2-carboxamide
CID 93060358
(2S)-1-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-[(3-methylphenyl)methyl]pyrrolidine-2-carboxamide
CID 95068548
N-(2,5-dimethoxyphenyl)-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]pyrrolidine-2-carboxamide
CID 53068321
(3S)-N-[(4-methoxyphenyl)methyl]-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-3-carboxamide
CID 93053149
1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-[(3-methylphenyl)methyl]piperidine-3-carboxamide
CID 50764467
1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(2-phenylpropyl)pyrrolidine-2-carboxamide
CID 53068334
(2S)-1-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-[(2-methylphenyl)methyl]pyrrolidine-2-carboxamide
CID 95068544
7-[4-[2-(3-methoxyphenyl)acetyl]piperazin-1-yl]sulfonyl-6-methyl-4H-1,4-benzoxazin-3-one
CID 53064702

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(3-methoxyphenyl)methyl]-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[(3-methoxyphenyl)methyl]-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]pyrrolidine-2-carboxamide (CID 93060361) is (2S)-N-[(3-methoxyphenyl)methyl]-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[(3-methoxyphenyl)methyl]-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[(3-methoxyphenyl)methyl]-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]pyrrolidine-2-carboxamide is COc1cccc(CNC(=O)[C@@H]2CCCN2S(=O)(=O)c2cc3c(cc2C)NC(=O)CO3)c1.
What is the InChIKey of (2S)-N-[(3-methoxyphenyl)methyl]-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]pyrrolidine-2-carboxamide?
The InChIKey is WLQGGZVRSHWDIV-SFHVURJKSA-N. The full InChI is InChI=1S/C22H25N3O6S/c1-14-9-17-19(31-13-21(26)24-17)11-20(14)32(28,29)25-8-4-7-18(25)22(27)23-12-15-5-3-6-16(10-15)30-2/h3,5-6,9-11,18H,4,7-8,12-13H2,1-2H3,(H,23,27)(H,24,26)/t18-/m0/s1.
What are the key properties of (2S)-N-[(3-methoxyphenyl)methyl]-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]pyrrolidine-2-carboxamide?
(2S)-N-[(3-methoxyphenyl)methyl]-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]pyrrolidine-2-carboxamide has a molecular weight of 459.52 g/mol, XLogP of 1.80, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(3-methoxyphenyl)methyl]-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 93060361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).