(2S)-N-[4-chloro-3-(ethylcarbamoyl)phenyl]-1-methylsulfonylpyrrolidine-2-carboxamide

C15H20ClN3O4S — CID 131893969

IUPAC(2S)-N-[4-chloro-3-(ethylcarbamoyl)phenyl]-1-methylsulfonylpyrrolidine-2-carboxamide
SMILESCCNC(=O)c1cc(NC(=O)[C@@H]2CCCN2S(C)(=O)=O)ccc1Cl
InChIInChI=1S/C15H20ClN3O4S/c1-3-17-14(20)11-9-10(6-7-12(11)16)18-15(21)13-5-4-8-19(13)24(2,22)23/h6-7,9,13H,3-5,8H2,1-2H3,(H,17,20)(H,18,21)/t13-/m0/s1
InChIKeyAZRWKVVESQHVOM-ZDUSSCGKSA-N
MW373.86 g/mol
LogP1.45
Rot. Bonds5

About (2S)-N-[4-chloro-3-(ethylcarbamoyl)phenyl]-1-methylsulfonylpyrrolidine-2-carboxamide

(2S)-N-[4-chloro-3-(ethylcarbamoyl)phenyl]-1-methylsulfonylpyrrolidine-2-carboxamide (PubChem CID 131893969) has the molecular formula C15H20ClN3O4S and a molecular weight of 373.86 g/mol. Its IUPAC name is (2S)-N-[4-chloro-3-(ethylcarbamoyl)phenyl]-1-methylsulfonylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[4-chloro-3-(ethylcarbamoyl)phenyl]-1-methylsulfonylpyrrolidine-2-carboxamide
PubChem CID131893969
Molecular FormulaC15H20ClN3O4S
Molecular Weight373.86 g/mol
Exact Mass373.09
IUPAC Name(2S)-N-[4-chloro-3-(ethylcarbamoyl)phenyl]-1-methylsulfonylpyrrolidine-2-carboxamide
SMILESCCNC(=O)c1cc(NC(=O)[C@@H]2CCCN2S(C)(=O)=O)ccc1Cl
InChIInChI=1S/C15H20ClN3O4S/c1-3-17-14(20)11-9-10(6-7-12(11)16)18-15(21)13-5-4-8-19(13)24(2,22)23/h6-7,9,13H,3-5,8H2,1-2H3,(H,17,20)(H,18,21)/t13-/m0/s1
InChIKeyAZRWKVVESQHVOM-ZDUSSCGKSA-N
XLogP1.45
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.86
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[4-chloro-3-(ethylcarbamoyl)phenyl]-1-methylsulfonylpyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[4-chloro-3-(ethylcarbamoyl)phenyl]-1-methylsulfonylpyrrolidine-2-carboxamide (CID 131893969) is (2S)-N-[4-chloro-3-(ethylcarbamoyl)phenyl]-1-methylsulfonylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[4-chloro-3-(ethylcarbamoyl)phenyl]-1-methylsulfonylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[4-chloro-3-(ethylcarbamoyl)phenyl]-1-methylsulfonylpyrrolidine-2-carboxamide is CCNC(=O)c1cc(NC(=O)[C@@H]2CCCN2S(C)(=O)=O)ccc1Cl.
What is the InChIKey of (2S)-N-[4-chloro-3-(ethylcarbamoyl)phenyl]-1-methylsulfonylpyrrolidine-2-carboxamide?
The InChIKey is AZRWKVVESQHVOM-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H20ClN3O4S/c1-3-17-14(20)11-9-10(6-7-12(11)16)18-15(21)13-5-4-8-19(13)24(2,22)23/h6-7,9,13H,3-5,8H2,1-2H3,(H,17,20)(H,18,21)/t13-/m0/s1.
What are the key properties of (2S)-N-[4-chloro-3-(ethylcarbamoyl)phenyl]-1-methylsulfonylpyrrolidine-2-carboxamide?
(2S)-N-[4-chloro-3-(ethylcarbamoyl)phenyl]-1-methylsulfonylpyrrolidine-2-carboxamide has a molecular weight of 373.86 g/mol, XLogP of 1.45, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[4-chloro-3-(ethylcarbamoyl)phenyl]-1-methylsulfonylpyrrolidine-2-carboxamide is sourced from PubChem (CID 131893969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).