1-(2-chloro-5-sulfanylbenzoyl)pyrrolidine-3-carboxamide

C12H13ClN2O2S — CID 114082529

IUPAC1-(2-chloro-5-sulfanylbenzoyl)pyrrolidine-3-carboxamide
SMILESNC(=O)C1CCN(C(=O)c2cc(S)ccc2Cl)C1
InChIInChI=1S/C12H13ClN2O2S/c13-10-2-1-8(18)5-9(10)12(17)15-4-3-7(6-15)11(14)16/h1-2,5,7,18H,3-4,6H2,(H2,14,16)
InChIKeyULSINEKNDOROCS-UHFFFAOYSA-N
MW284.77 g/mol
LogP1.58
Rot. Bonds2

About 1-(2-chloro-5-sulfanylbenzoyl)pyrrolidine-3-carboxamide

1-(2-chloro-5-sulfanylbenzoyl)pyrrolidine-3-carboxamide (PubChem CID 114082529) has the molecular formula C12H13ClN2O2S and a molecular weight of 284.77 g/mol. Its IUPAC name is 1-(2-chloro-5-sulfanylbenzoyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-(2-chloro-5-sulfanylbenzoyl)pyrrolidine-3-carboxamide
PubChem CID114082529
Molecular FormulaC12H13ClN2O2S
Molecular Weight284.77 g/mol
Exact Mass284.04
IUPAC Name1-(2-chloro-5-sulfanylbenzoyl)pyrrolidine-3-carboxamide
SMILESNC(=O)C1CCN(C(=O)c2cc(S)ccc2Cl)C1
InChIInChI=1S/C12H13ClN2O2S/c13-10-2-1-8(18)5-9(10)12(17)15-4-3-7(6-15)11(14)16/h1-2,5,7,18H,3-4,6H2,(H2,14,16)
InChIKeyULSINEKNDOROCS-UHFFFAOYSA-N
XLogP1.58
TPSA63.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.77
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(2-chloro-5-sulfanylphenyl)-(3-pyrrolidin-1-ylpyrrolidin-1-yl)methanone
CID 107029368
2-[1-(2-chloro-5-sulfanylbenzoyl)piperidin-4-yl]acetamide
CID 107026185
1-(2-bromo-5-sulfanylbenzoyl)piperidine-4-carboxamide
CID 107020826
(2-chloro-5-sulfanylphenyl)-(3-hydroxypiperidin-1-yl)methanone
CID 107024550
(2-chloro-5-sulfanylphenyl)-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 107034172
1-(4-bromo-3-chlorobenzoyl)pyrrolidine-3-carboxamide
CID 113259113
(4-tert-butylpiperidin-1-yl)-(2-chloro-5-sulfanylphenyl)methanone
CID 107027866
(2-chloro-5-sulfanylphenyl)-(4-cyclopropylpiperazin-1-yl)methanone
CID 107024682
1-(2-chloro-5-nitrobenzoyl)piperidine-3-carboxamide
CID 43082274
(2-chloro-5-sulfanylphenyl)-piperazin-1-ylmethanone
CID 107023902
1-(2,5-dibromobenzoyl)pyrrolidine-3-carboxamide
CID 104919326
1-(2-amino-5-methylbenzoyl)pyrrolidine-3-carboxamide
CID 114081662

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-5-sulfanylbenzoyl)pyrrolidine-3-carboxamide?
The IUPAC name of 1-(2-chloro-5-sulfanylbenzoyl)pyrrolidine-3-carboxamide (CID 114082529) is 1-(2-chloro-5-sulfanylbenzoyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for 1-(2-chloro-5-sulfanylbenzoyl)pyrrolidine-3-carboxamide?
The canonical SMILES for 1-(2-chloro-5-sulfanylbenzoyl)pyrrolidine-3-carboxamide is NC(=O)C1CCN(C(=O)c2cc(S)ccc2Cl)C1.
What is the InChIKey of 1-(2-chloro-5-sulfanylbenzoyl)pyrrolidine-3-carboxamide?
The InChIKey is ULSINEKNDOROCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O2S/c13-10-2-1-8(18)5-9(10)12(17)15-4-3-7(6-15)11(14)16/h1-2,5,7,18H,3-4,6H2,(H2,14,16).
What are the key properties of 1-(2-chloro-5-sulfanylbenzoyl)pyrrolidine-3-carboxamide?
1-(2-chloro-5-sulfanylbenzoyl)pyrrolidine-3-carboxamide has a molecular weight of 284.77 g/mol, XLogP of 1.58, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-5-sulfanylbenzoyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 114082529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).