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

C22H25N3O5S — CID 95068384

IUPAC(2R)-N-methyl-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(3-methylphenyl)pyrrolidine-2-carboxamide
SMILESCc1cccc(N(C)C(=O)[C@H]2CCCN2S(=O)(=O)c2cc3c(cc2C)NC(=O)CO3)c1
InChIInChI=1S/C22H25N3O5S/c1-14-6-4-7-16(10-14)24(3)22(27)18-8-5-9-25(18)31(28,29)20-12-19-17(11-15(20)2)23-21(26)13-30-19/h4,6-7,10-12,18H,5,8-9,13H2,1-3H3,(H,23,26)/t18-/m1/s1
InChIKeySQECSUYYNDDBHO-GOSISDBHSA-N
MW443.53 g/mol
LogP2.45
Rot. Bonds4

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

(2R)-N-methyl-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(3-methylphenyl)pyrrolidine-2-carboxamide (PubChem CID 95068384) has the molecular formula C22H25N3O5S and a molecular weight of 443.53 g/mol. Its IUPAC name is (2R)-N-methyl-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(3-methylphenyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R)-N-methyl-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(3-methylphenyl)pyrrolidine-2-carboxamide
PubChem CID95068384
Molecular FormulaC22H25N3O5S
Molecular Weight443.53 g/mol
Exact Mass443.15
IUPAC Name(2R)-N-methyl-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(3-methylphenyl)pyrrolidine-2-carboxamide
SMILESCc1cccc(N(C)C(=O)[C@H]2CCCN2S(=O)(=O)c2cc3c(cc2C)NC(=O)CO3)c1
InChIInChI=1S/C22H25N3O5S/c1-14-6-4-7-16(10-14)24(3)22(27)18-8-5-9-25(18)31(28,29)20-12-19-17(11-15(20)2)23-21(26)13-30-19/h4,6-7,10-12,18H,5,8-9,13H2,1-3H3,(H,23,26)/t18-/m1/s1
InChIKeySQECSUYYNDDBHO-GOSISDBHSA-N
XLogP2.45
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.53
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-chlorophenyl)-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]pyrrolidine-2-carboxamide
CID 53068305
N-(4-fluorophenyl)-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]pyrrolidine-2-carboxamide
CID 53068312
(2S)-N-(3-methoxyphenyl)-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]pyrrolidine-2-carboxamide
CID 93065669
(2R)-N-[(2S)-butan-2-yl]-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]pyrrolidine-2-carboxamide
CID 93065675
ethyl 1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-2-carboxylate
CID 22548318
N-methyl-N-(3-methylphenyl)-1-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperidine-3-carboxamide
CID 46329309
(2S)-1-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-[(3-methylphenyl)methyl]pyrrolidine-2-carboxamide
CID 95068548
1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(2-phenylpropyl)pyrrolidine-2-carboxamide
CID 53068334
(2S)-N-[(3-methoxyphenyl)methyl]-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]pyrrolidine-2-carboxamide
CID 93060361
(2R)-N-[(2-methoxyphenyl)methyl]-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]pyrrolidine-2-carboxamide
CID 93060358
N-(2,5-dimethoxyphenyl)-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]pyrrolidine-2-carboxamide
CID 53068321
1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-[(3-methylphenyl)methyl]piperidine-3-carboxamide
CID 50764467

Frequently Asked Questions

What is the IUPAC name of (2R)-N-methyl-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(3-methylphenyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2R)-N-methyl-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(3-methylphenyl)pyrrolidine-2-carboxamide (CID 95068384) is (2R)-N-methyl-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(3-methylphenyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2R)-N-methyl-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(3-methylphenyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2R)-N-methyl-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(3-methylphenyl)pyrrolidine-2-carboxamide is Cc1cccc(N(C)C(=O)[C@H]2CCCN2S(=O)(=O)c2cc3c(cc2C)NC(=O)CO3)c1.
What is the InChIKey of (2R)-N-methyl-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(3-methylphenyl)pyrrolidine-2-carboxamide?
The InChIKey is SQECSUYYNDDBHO-GOSISDBHSA-N. The full InChI is InChI=1S/C22H25N3O5S/c1-14-6-4-7-16(10-14)24(3)22(27)18-8-5-9-25(18)31(28,29)20-12-19-17(11-15(20)2)23-21(26)13-30-19/h4,6-7,10-12,18H,5,8-9,13H2,1-3H3,(H,23,26)/t18-/m1/s1.
What are the key properties of (2R)-N-methyl-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(3-methylphenyl)pyrrolidine-2-carboxamide?
(2R)-N-methyl-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(3-methylphenyl)pyrrolidine-2-carboxamide has a molecular weight of 443.53 g/mol, XLogP of 2.45, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-methyl-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(3-methylphenyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 95068384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).