(3R)-1-(5-chloro-2-ethylsulfanylbenzoyl)pyrrolidine-3-carboxamide

C14H17ClN2O2S — CID 97030108

IUPAC(3R)-1-(5-chloro-2-ethylsulfanylbenzoyl)pyrrolidine-3-carboxamide
SMILESCCSc1ccc(Cl)cc1C(=O)N1CC[C@@H](C(N)=O)C1
InChIInChI=1S/C14H17ClN2O2S/c1-2-20-12-4-3-10(15)7-11(12)14(19)17-6-5-9(8-17)13(16)18/h3-4,7,9H,2,5-6,8H2,1H3,(H2,16,18)/t9-/m1/s1
InChIKeyZHJVVEAEKCLESE-SECBINFHSA-N
MW312.82 g/mol
LogP2.40
Rot. Bonds4

About (3R)-1-(5-chloro-2-ethylsulfanylbenzoyl)pyrrolidine-3-carboxamide

(3R)-1-(5-chloro-2-ethylsulfanylbenzoyl)pyrrolidine-3-carboxamide (PubChem CID 97030108) has the molecular formula C14H17ClN2O2S and a molecular weight of 312.82 g/mol. Its IUPAC name is (3R)-1-(5-chloro-2-ethylsulfanylbenzoyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-1-(5-chloro-2-ethylsulfanylbenzoyl)pyrrolidine-3-carboxamide
PubChem CID97030108
Molecular FormulaC14H17ClN2O2S
Molecular Weight312.82 g/mol
Exact Mass312.07
IUPAC Name(3R)-1-(5-chloro-2-ethylsulfanylbenzoyl)pyrrolidine-3-carboxamide
SMILESCCSc1ccc(Cl)cc1C(=O)N1CC[C@@H](C(N)=O)C1
InChIInChI=1S/C14H17ClN2O2S/c1-2-20-12-4-3-10(15)7-11(12)14(19)17-6-5-9(8-17)13(16)18/h3-4,7,9H,2,5-6,8H2,1H3,(H2,16,18)/t9-/m1/s1
InChIKeyZHJVVEAEKCLESE-SECBINFHSA-N
XLogP2.40
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.82
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(5-chloro-2-ethylsulfanylphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride
CID 120997656
1-(5-chloro-2-methoxybenzoyl)piperidine-4-carboxamide
CID 2473565
1-(2-chloro-5-sulfanylbenzoyl)pyrrolidine-3-carboxamide
CID 114082529
(3R)-1-(2-bromo-5-chlorobenzoyl)pyrrolidine-3-carboxylic acid
CID 124677279
1-(2-amino-5-methylbenzoyl)pyrrolidine-3-carboxamide
CID 114081662
1-(4-hydroxy-2-methylbenzoyl)pyrrolidine-3-carboxamide
CID 103865451
1-(5-chloro-2-methoxybenzoyl)pyrrolidine-3-carboxylic acid
CID 55151545
1-[2-(2,5-dichlorophenyl)sulfanylacetyl]piperidine-3-carboxamide
CID 78784829
(3S)-1-[1-(3-chlorophenyl)-5-ethyltriazole-4-carbonyl]pyrrolidine-3-carboxamide
CID 95179936
1-(5-chloro-2-phenylsulfanylbenzoyl)piperidine-4-carboxylic acid
CID 120512319
(5-chloro-2-fluorophenyl)-(3-methylpyrrolidin-1-yl)methanone
CID 61224266
1-(2,5-dibromobenzoyl)pyrrolidine-3-carboxamide
CID 104919326

Frequently Asked Questions

What is the IUPAC name of (3R)-1-(5-chloro-2-ethylsulfanylbenzoyl)pyrrolidine-3-carboxamide?
The IUPAC name of (3R)-1-(5-chloro-2-ethylsulfanylbenzoyl)pyrrolidine-3-carboxamide (CID 97030108) is (3R)-1-(5-chloro-2-ethylsulfanylbenzoyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3R)-1-(5-chloro-2-ethylsulfanylbenzoyl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3R)-1-(5-chloro-2-ethylsulfanylbenzoyl)pyrrolidine-3-carboxamide is CCSc1ccc(Cl)cc1C(=O)N1CC[C@@H](C(N)=O)C1.
What is the InChIKey of (3R)-1-(5-chloro-2-ethylsulfanylbenzoyl)pyrrolidine-3-carboxamide?
The InChIKey is ZHJVVEAEKCLESE-SECBINFHSA-N. The full InChI is InChI=1S/C14H17ClN2O2S/c1-2-20-12-4-3-10(15)7-11(12)14(19)17-6-5-9(8-17)13(16)18/h3-4,7,9H,2,5-6,8H2,1H3,(H2,16,18)/t9-/m1/s1.
What are the key properties of (3R)-1-(5-chloro-2-ethylsulfanylbenzoyl)pyrrolidine-3-carboxamide?
(3R)-1-(5-chloro-2-ethylsulfanylbenzoyl)pyrrolidine-3-carboxamide has a molecular weight of 312.82 g/mol, XLogP of 2.40, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-(5-chloro-2-ethylsulfanylbenzoyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 97030108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).