(2-benzamido-5-chloro-4-methylphenyl)sulfonyl (2S)-pyrrolidine-2-carboxylate

C19H19ClN2O5S — CID 87857966

IUPAC(2-benzamido-5-chloro-4-methylphenyl)sulfonyl (2S)-pyrrolidine-2-carboxylate
SMILESCc1cc(NC(=O)c2ccccc2)c(S(=O)(=O)OC(=O)[C@@H]2CCCN2)cc1Cl
InChIInChI=1S/C19H19ClN2O5S/c1-12-10-16(22-18(23)13-6-3-2-4-7-13)17(11-14(12)20)28(25,26)27-19(24)15-8-5-9-21-15/h2-4,6-7,10-11,15,21H,5,8-9H2,1H3,(H,22,23)/t15-/m0/s1
InChIKeyHCSNNJYLZNUBPP-HNNXBMFYSA-N
MW422.89 g/mol
LogP2.88
Rot. Bonds5

About (2-benzamido-5-chloro-4-methylphenyl)sulfonyl (2S)-pyrrolidine-2-carboxylate

(2-benzamido-5-chloro-4-methylphenyl)sulfonyl (2S)-pyrrolidine-2-carboxylate (PubChem CID 87857966) has the molecular formula C19H19ClN2O5S and a molecular weight of 422.89 g/mol. Its IUPAC name is (2-benzamido-5-chloro-4-methylphenyl)sulfonyl (2S)-pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name(2-benzamido-5-chloro-4-methylphenyl)sulfonyl (2S)-pyrrolidine-2-carboxylate
PubChem CID87857966
Molecular FormulaC19H19ClN2O5S
Molecular Weight422.89 g/mol
Exact Mass422.07
IUPAC Name(2-benzamido-5-chloro-4-methylphenyl)sulfonyl (2S)-pyrrolidine-2-carboxylate
SMILESCc1cc(NC(=O)c2ccccc2)c(S(=O)(=O)OC(=O)[C@@H]2CCCN2)cc1Cl
InChIInChI=1S/C19H19ClN2O5S/c1-12-10-16(22-18(23)13-6-3-2-4-7-13)17(11-14(12)20)28(25,26)27-19(24)15-8-5-9-21-15/h2-4,6-7,10-11,15,21H,5,8-9H2,1H3,(H,22,23)/t15-/m0/s1
InChIKeyHCSNNJYLZNUBPP-HNNXBMFYSA-N
XLogP2.88
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.89
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

benzenesulfonyl pyrrolidine-2-carboxylate
CID 54547864
N-(2,5-dichloro-4-methylphenyl)benzamide
CID 115761007
(2S)-N-(2-benzamido-5-methylphenyl)piperidine-2-carboxamide
CID 131930794
2-benzoylsulfanylethylsulfonyl (2S)-pyrrolidine-2-carboxylate
CID 88805438
N-(2,4,5-trimethylphenyl)pyrrolidine-2-carboxamide
CID 82495828
N-(benzenesulfonyl)benzenesulfonamide;tert-butyl pyrrolidine-2-carboxylate
CID 74764862
N-(4-chloro-2-methoxy-5-methylphenyl)-4-methoxy-3-[[(1S,2S)-2-methylcyclohexyl]sulfamoyl]benzamide
CID 2565157
(2S)-N-(2-chloro-4-methylphenyl)pyrrolidine-2-carboxamide
CID 28881291
3-(benzylsulfamoyl)-N-(4-chloro-2-methoxy-5-methylphenyl)-4-methylbenzamide
CID 32746652
(2S)-N-(2-chloro-5-methylphenyl)pyrrolidine-2-carboxamide
CID 103794561
(2R)-N-(2-chloro-6-methylphenyl)pyrrolidine-2-carboxamide
CID 104901241
N-(4-chloro-2-methoxy-5-methylphenyl)-3-methylsulfonylbenzamide
CID 2668918

Frequently Asked Questions

What is the IUPAC name of (2-benzamido-5-chloro-4-methylphenyl)sulfonyl (2S)-pyrrolidine-2-carboxylate?
The IUPAC name of (2-benzamido-5-chloro-4-methylphenyl)sulfonyl (2S)-pyrrolidine-2-carboxylate (CID 87857966) is (2-benzamido-5-chloro-4-methylphenyl)sulfonyl (2S)-pyrrolidine-2-carboxylate.
What is the SMILES notation for (2-benzamido-5-chloro-4-methylphenyl)sulfonyl (2S)-pyrrolidine-2-carboxylate?
The canonical SMILES for (2-benzamido-5-chloro-4-methylphenyl)sulfonyl (2S)-pyrrolidine-2-carboxylate is Cc1cc(NC(=O)c2ccccc2)c(S(=O)(=O)OC(=O)[C@@H]2CCCN2)cc1Cl.
What is the InChIKey of (2-benzamido-5-chloro-4-methylphenyl)sulfonyl (2S)-pyrrolidine-2-carboxylate?
The InChIKey is HCSNNJYLZNUBPP-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H19ClN2O5S/c1-12-10-16(22-18(23)13-6-3-2-4-7-13)17(11-14(12)20)28(25,26)27-19(24)15-8-5-9-21-15/h2-4,6-7,10-11,15,21H,5,8-9H2,1H3,(H,22,23)/t15-/m0/s1.
What are the key properties of (2-benzamido-5-chloro-4-methylphenyl)sulfonyl (2S)-pyrrolidine-2-carboxylate?
(2-benzamido-5-chloro-4-methylphenyl)sulfonyl (2S)-pyrrolidine-2-carboxylate has a molecular weight of 422.89 g/mol, XLogP of 2.88, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-benzamido-5-chloro-4-methylphenyl)sulfonyl (2S)-pyrrolidine-2-carboxylate is sourced from PubChem (CID 87857966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).