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

C22H25N3O5S — CID 50784705

IUPAC1-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]-N-[(4-methylphenyl)methyl]pyrrolidine-2-carboxamide
SMILESCc1ccc(CNC(=O)C2CCCN2S(=O)(=O)c2ccc3c(c2)NC(=O)C(C)O3)cc1
InChIInChI=1S/C22H25N3O5S/c1-14-5-7-16(8-6-14)13-23-22(27)19-4-3-11-25(19)31(28,29)17-9-10-20-18(12-17)24-21(26)15(2)30-20/h5-10,12,15,19H,3-4,11,13H2,1-2H3,(H,23,27)(H,24,26)
InChIKeyQVCDEVZYXMJKNC-UHFFFAOYSA-N
MW443.53 g/mol
LogP2.18
Rot. Bonds5

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

1-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]-N-[(4-methylphenyl)methyl]pyrrolidine-2-carboxamide (PubChem CID 50784705) has the molecular formula C22H25N3O5S and a molecular weight of 443.53 g/mol. Its IUPAC name is 1-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]-N-[(4-methylphenyl)methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]-N-[(4-methylphenyl)methyl]pyrrolidine-2-carboxamide
PubChem CID50784705
Molecular FormulaC22H25N3O5S
Molecular Weight443.53 g/mol
Exact Mass443.15
IUPAC Name1-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]-N-[(4-methylphenyl)methyl]pyrrolidine-2-carboxamide
SMILESCc1ccc(CNC(=O)C2CCCN2S(=O)(=O)c2ccc3c(c2)NC(=O)C(C)O3)cc1
InChIInChI=1S/C22H25N3O5S/c1-14-5-7-16(8-6-14)13-23-22(27)19-4-3-11-25(19)31(28,29)17-9-10-20-18(12-17)24-21(26)15(2)30-20/h5-10,12,15,19H,3-4,11,13H2,1-2H3,(H,23,27)(H,24,26)
InChIKeyQVCDEVZYXMJKNC-UHFFFAOYSA-N
XLogP2.18
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.53
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-N-[(3-methoxyphenyl)methyl]-1-[[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]sulfonyl]pyrrolidine-2-carboxamide
CID 93050516
(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)-N-(3-chloro-2-methylphenyl)-1-[[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]sulfonyl]pyrrolidine-2-carboxamide
CID 92889823
1-(4-bromophenyl)sulfonyl-N-[(4-methylphenyl)methyl]pyrrolidine-2-carboxamide
CID 24617269
1-[[(2R)-2-ethyl-3-oxo-4H-1,4-benzoxazin-6-yl]sulfonyl]-N-[(4-methylphenyl)methyl]piperidine-4-carboxamide
CID 95068695
1-[(2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-[(2-methylphenyl)methyl]pyrrolidine-2-carboxamide
CID 53068393
(2S)-1-[[(2R)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-[(3-methoxyphenyl)methyl]pyrrolidine-2-carboxamide
CID 93065699
2-methyl-6-[4-[2-(4-methylphenyl)acetyl]piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
CID 53065007
1-[(2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(4-methylphenyl)pyrrolidine-2-carboxamide
CID 53068387
1-(benzenesulfonyl)-N-[(4-methylphenyl)methyl]piperidine-2-carboxamide
CID 4669339
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidine-2-carboxamide
CID 42031133
(2R)-1-[[(2S)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-[(2-methoxyphenyl)methyl]pyrrolidine-2-carboxamide
CID 98747340

Frequently Asked Questions

What is the IUPAC name of 1-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]-N-[(4-methylphenyl)methyl]pyrrolidine-2-carboxamide?
The IUPAC name of 1-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]-N-[(4-methylphenyl)methyl]pyrrolidine-2-carboxamide (CID 50784705) is 1-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]-N-[(4-methylphenyl)methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]-N-[(4-methylphenyl)methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for 1-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]-N-[(4-methylphenyl)methyl]pyrrolidine-2-carboxamide is Cc1ccc(CNC(=O)C2CCCN2S(=O)(=O)c2ccc3c(c2)NC(=O)C(C)O3)cc1.
What is the InChIKey of 1-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]-N-[(4-methylphenyl)methyl]pyrrolidine-2-carboxamide?
The InChIKey is QVCDEVZYXMJKNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O5S/c1-14-5-7-16(8-6-14)13-23-22(27)19-4-3-11-25(19)31(28,29)17-9-10-20-18(12-17)24-21(26)15(2)30-20/h5-10,12,15,19H,3-4,11,13H2,1-2H3,(H,23,27)(H,24,26).
What are the key properties of 1-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]-N-[(4-methylphenyl)methyl]pyrrolidine-2-carboxamide?
1-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]-N-[(4-methylphenyl)methyl]pyrrolidine-2-carboxamide has a molecular weight of 443.53 g/mol, XLogP of 2.18, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]-N-[(4-methylphenyl)methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 50784705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).