2,4-dichloro-5-[(3R)-3-pyrrolidin-1-ylpyrrolidin-1-yl]sulfonylbenzoic acid

C15H18Cl2N2O4S — CID 124705019

IUPAC2,4-dichloro-5-[(3R)-3-pyrrolidin-1-ylpyrrolidin-1-yl]sulfonylbenzoic acid
SMILESO=C(O)c1cc(S(=O)(=O)N2CC[C@@H](N3CCCC3)C2)c(Cl)cc1Cl
InChIInChI=1S/C15H18Cl2N2O4S/c16-12-8-13(17)14(7-11(12)15(20)21)24(22,23)19-6-3-10(9-19)18-4-1-2-5-18/h7-8,10H,1-6,9H2,(H,20,21)/t10-/m1/s1
InChIKeyTVUWNJPQTAJUMP-SNVBAGLBSA-N
MW393.29 g/mol
LogP2.55
Rot. Bonds4

About 2,4-dichloro-5-[(3R)-3-pyrrolidin-1-ylpyrrolidin-1-yl]sulfonylbenzoic acid

2,4-dichloro-5-[(3R)-3-pyrrolidin-1-ylpyrrolidin-1-yl]sulfonylbenzoic acid (PubChem CID 124705019) has the molecular formula C15H18Cl2N2O4S and a molecular weight of 393.29 g/mol. Its IUPAC name is 2,4-dichloro-5-[(3R)-3-pyrrolidin-1-ylpyrrolidin-1-yl]sulfonylbenzoic acid.

Molecular Properties

Compound Name2,4-dichloro-5-[(3R)-3-pyrrolidin-1-ylpyrrolidin-1-yl]sulfonylbenzoic acid
PubChem CID124705019
Molecular FormulaC15H18Cl2N2O4S
Molecular Weight393.29 g/mol
Exact Mass392.04
IUPAC Name2,4-dichloro-5-[(3R)-3-pyrrolidin-1-ylpyrrolidin-1-yl]sulfonylbenzoic acid
SMILESO=C(O)c1cc(S(=O)(=O)N2CC[C@@H](N3CCCC3)C2)c(Cl)cc1Cl
InChIInChI=1S/C15H18Cl2N2O4S/c16-12-8-13(17)14(7-11(12)15(20)21)24(22,23)19-6-3-10(9-19)18-4-1-2-5-18/h7-8,10H,1-6,9H2,(H,20,21)/t10-/m1/s1
InChIKeyTVUWNJPQTAJUMP-SNVBAGLBSA-N
XLogP2.55
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.29
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-5-[(3R)-3-pyrrolidin-1-ylpyrrolidin-1-yl]sulfonylbenzoic acid?
The IUPAC name of 2,4-dichloro-5-[(3R)-3-pyrrolidin-1-ylpyrrolidin-1-yl]sulfonylbenzoic acid (CID 124705019) is 2,4-dichloro-5-[(3R)-3-pyrrolidin-1-ylpyrrolidin-1-yl]sulfonylbenzoic acid.
What is the SMILES notation for 2,4-dichloro-5-[(3R)-3-pyrrolidin-1-ylpyrrolidin-1-yl]sulfonylbenzoic acid?
The canonical SMILES for 2,4-dichloro-5-[(3R)-3-pyrrolidin-1-ylpyrrolidin-1-yl]sulfonylbenzoic acid is O=C(O)c1cc(S(=O)(=O)N2CC[C@@H](N3CCCC3)C2)c(Cl)cc1Cl.
What is the InChIKey of 2,4-dichloro-5-[(3R)-3-pyrrolidin-1-ylpyrrolidin-1-yl]sulfonylbenzoic acid?
The InChIKey is TVUWNJPQTAJUMP-SNVBAGLBSA-N. The full InChI is InChI=1S/C15H18Cl2N2O4S/c16-12-8-13(17)14(7-11(12)15(20)21)24(22,23)19-6-3-10(9-19)18-4-1-2-5-18/h7-8,10H,1-6,9H2,(H,20,21)/t10-/m1/s1.
What are the key properties of 2,4-dichloro-5-[(3R)-3-pyrrolidin-1-ylpyrrolidin-1-yl]sulfonylbenzoic acid?
2,4-dichloro-5-[(3R)-3-pyrrolidin-1-ylpyrrolidin-1-yl]sulfonylbenzoic acid has a molecular weight of 393.29 g/mol, XLogP of 2.55, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-5-[(3R)-3-pyrrolidin-1-ylpyrrolidin-1-yl]sulfonylbenzoic acid is sourced from PubChem (CID 124705019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).