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

C20H21N3O5S — CID 92889805

IUPAC(2S)-N-(3-methylphenyl)-1-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]pyrrolidine-2-carboxamide
SMILESCc1cccc(NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc3c(c2)NC(=O)CO3)c1
InChIInChI=1S/C20H21N3O5S/c1-13-4-2-5-14(10-13)21-20(25)17-6-3-9-23(17)29(26,27)15-7-8-18-16(11-15)22-19(24)12-28-18/h2,4-5,7-8,10-11,17H,3,6,9,12H2,1H3,(H,21,25)(H,22,24)/t17-/m0/s1
InChIKeyOKMQMMLLSZNBLB-KRWDZBQOSA-N
MW415.47 g/mol
LogP2.12
Rot. Bonds4

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

(2S)-N-(3-methylphenyl)-1-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]pyrrolidine-2-carboxamide (PubChem CID 92889805) has the molecular formula C20H21N3O5S and a molecular weight of 415.47 g/mol. Its IUPAC name is (2S)-N-(3-methylphenyl)-1-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-(3-methylphenyl)-1-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]pyrrolidine-2-carboxamide
PubChem CID92889805
Molecular FormulaC20H21N3O5S
Molecular Weight415.47 g/mol
Exact Mass415.12
IUPAC Name(2S)-N-(3-methylphenyl)-1-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]pyrrolidine-2-carboxamide
SMILESCc1cccc(NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc3c(c2)NC(=O)CO3)c1
InChIInChI=1S/C20H21N3O5S/c1-13-4-2-5-14(10-13)21-20(25)17-6-3-9-23(17)29(26,27)15-7-8-18-16(11-15)22-19(24)12-28-18/h2,4-5,7-8,10-11,17H,3,6,9,12H2,1H3,(H,21,25)(H,22,24)/t17-/m0/s1
InChIKeyOKMQMMLLSZNBLB-KRWDZBQOSA-N
XLogP2.12
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.47
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(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
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-methoxy-5-methylphenyl)-1-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]pyrrolidine-2-carboxamide
CID 50784619
(2R)-N-cyclooctyl-1-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]pyrrolidine-2-carboxamide
CID 92870944
N-(3-chlorophenyl)-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]pyrrolidine-2-carboxamide
CID 53068305
N-(2,5-dimethoxyphenyl)-1-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]pyrrolidine-2-carboxamide
CID 50784719
(2S)-N-(3-methoxyphenyl)-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]pyrrolidine-2-carboxamide
CID 93065669
1-(1,4-dimethyl-2,3-dioxoquinoxalin-6-yl)sulfonyl-N-(3-methylphenyl)pyrrolidine-2-carboxamide
CID 15944827
1-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(3-ethylphenyl)pyrrolidine-2-carboxamide
CID 53068412
N-(4-fluorophenyl)-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]pyrrolidine-2-carboxamide
CID 53068312

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(3-methylphenyl)-1-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-(3-methylphenyl)-1-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]pyrrolidine-2-carboxamide (CID 92889805) is (2S)-N-(3-methylphenyl)-1-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-(3-methylphenyl)-1-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-(3-methylphenyl)-1-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]pyrrolidine-2-carboxamide is Cc1cccc(NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc3c(c2)NC(=O)CO3)c1.
What is the InChIKey of (2S)-N-(3-methylphenyl)-1-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]pyrrolidine-2-carboxamide?
The InChIKey is OKMQMMLLSZNBLB-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H21N3O5S/c1-13-4-2-5-14(10-13)21-20(25)17-6-3-9-23(17)29(26,27)15-7-8-18-16(11-15)22-19(24)12-28-18/h2,4-5,7-8,10-11,17H,3,6,9,12H2,1H3,(H,21,25)(H,22,24)/t17-/m0/s1.
What are the key properties of (2S)-N-(3-methylphenyl)-1-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]pyrrolidine-2-carboxamide?
(2S)-N-(3-methylphenyl)-1-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]pyrrolidine-2-carboxamide has a molecular weight of 415.47 g/mol, XLogP of 2.12, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(3-methylphenyl)-1-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 92889805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).