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

C21H22ClN3O5S — CID 93050512

IUPAC(2S)-N-(3-chloro-4-methylphenyl)-1-[[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]sulfonyl]pyrrolidine-2-carboxamide
SMILESCc1ccc(NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc3c(c2)NC(=O)[C@H](C)O3)cc1Cl
InChIInChI=1S/C21H22ClN3O5S/c1-12-5-6-14(10-16(12)22)23-21(27)18-4-3-9-25(18)31(28,29)15-7-8-19-17(11-15)24-20(26)13(2)30-19/h5-8,10-11,13,18H,3-4,9H2,1-2H3,(H,23,27)(H,24,26)/t13-,18-/m0/s1
InChIKeyZJTRRATTZORAGS-UGSOOPFHSA-N
MW463.94 g/mol
LogP3.16
Rot. Bonds4

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

(2S)-N-(3-chloro-4-methylphenyl)-1-[[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]sulfonyl]pyrrolidine-2-carboxamide (PubChem CID 93050512) has the molecular formula C21H22ClN3O5S and a molecular weight of 463.94 g/mol. Its IUPAC name is (2S)-N-(3-chloro-4-methylphenyl)-1-[[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]sulfonyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-(3-chloro-4-methylphenyl)-1-[[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]sulfonyl]pyrrolidine-2-carboxamide
PubChem CID93050512
Molecular FormulaC21H22ClN3O5S
Molecular Weight463.94 g/mol
Exact Mass463.10
IUPAC Name(2S)-N-(3-chloro-4-methylphenyl)-1-[[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]sulfonyl]pyrrolidine-2-carboxamide
SMILESCc1ccc(NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc3c(c2)NC(=O)[C@H](C)O3)cc1Cl
InChIInChI=1S/C21H22ClN3O5S/c1-12-5-6-14(10-16(12)22)23-21(27)18-4-3-9-25(18)31(28,29)15-7-8-19-17(11-15)24-20(26)13(2)30-19/h5-8,10-11,13,18H,3-4,9H2,1-2H3,(H,23,27)(H,24,26)/t13-,18-/m0/s1
InChIKeyZJTRRATTZORAGS-UGSOOPFHSA-N
XLogP3.16
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.94
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-N-(3-chloro-2-methylphenyl)-1-[[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]sulfonyl]pyrrolidine-2-carboxamide
CID 92889823
(3S)-N-(3,4-dimethylphenyl)-1-[[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]sulfonyl]piperidine-3-carboxamide
CID 99734759
(2S)-N-(3,4-dimethylphenyl)-1-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]pyrrolidine-2-carboxamide
CID 92889775
1-[(2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(4-methylphenyl)pyrrolidine-2-carboxamide
CID 53068387
1-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]-N-[(4-methylphenyl)methyl]pyrrolidine-2-carboxamide
CID 50784705
N-(3-fluoro-4-methylphenyl)-1-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperidine-4-carboxamide
CID 53068516
(2R)-1-[[(2R)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-(4-fluorophenyl)pyrrolidine-2-carboxamide
CID 95068415
N-(3-chloro-4-methylphenyl)-1-[(2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-3-carboxamide
CID 50764715
N-(3-chloro-4-fluorophenyl)-1-[[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]sulfonyl]piperidine-4-carboxamide
CID 95068640
N-(4-chlorophenyl)-1-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperidine-4-carboxamide
CID 53068480
N-(4-chlorophenyl)-1-[[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]sulfonyl]piperidine-4-carboxamide
CID 95068562
(2R)-1-[[(2S)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-(4-ethylphenyl)pyrrolidine-2-carboxamide
CID 95068412

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(3-chloro-4-methylphenyl)-1-[[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]sulfonyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-(3-chloro-4-methylphenyl)-1-[[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]sulfonyl]pyrrolidine-2-carboxamide (CID 93050512) is (2S)-N-(3-chloro-4-methylphenyl)-1-[[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]sulfonyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-(3-chloro-4-methylphenyl)-1-[[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]sulfonyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-(3-chloro-4-methylphenyl)-1-[[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]sulfonyl]pyrrolidine-2-carboxamide is Cc1ccc(NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc3c(c2)NC(=O)[C@H](C)O3)cc1Cl.
What is the InChIKey of (2S)-N-(3-chloro-4-methylphenyl)-1-[[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]sulfonyl]pyrrolidine-2-carboxamide?
The InChIKey is ZJTRRATTZORAGS-UGSOOPFHSA-N. The full InChI is InChI=1S/C21H22ClN3O5S/c1-12-5-6-14(10-16(12)22)23-21(27)18-4-3-9-25(18)31(28,29)15-7-8-19-17(11-15)24-20(26)13(2)30-19/h5-8,10-11,13,18H,3-4,9H2,1-2H3,(H,23,27)(H,24,26)/t13-,18-/m0/s1.
What are the key properties of (2S)-N-(3-chloro-4-methylphenyl)-1-[[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]sulfonyl]pyrrolidine-2-carboxamide?
(2S)-N-(3-chloro-4-methylphenyl)-1-[[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]sulfonyl]pyrrolidine-2-carboxamide has a molecular weight of 463.94 g/mol, XLogP of 3.16, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(3-chloro-4-methylphenyl)-1-[[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]sulfonyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 93050512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).