2,4-dimethyl-3-[(2-pyrrolidin-1-ylsulfonylphenyl)methyl]-1H-pyrrole;3,5-dimethyl-2-[(2-pyrrolidin-1-ylsulfonylphenyl)methyl]-1H-pyrrole

C34H44N4O4S2 — CID 158559216

IUPAC2,4-dimethyl-3-[(2-pyrrolidin-1-ylsulfonylphenyl)methyl]-1H-pyrrole;3,5-dimethyl-2-[(2-pyrrolidin-1-ylsulfonylphenyl)methyl]-1H-pyrrole
SMILESCc1c[nH]c(C)c1Cc1ccccc1S(=O)(=O)N1CCCC1.Cc1cc(C)c(Cc2ccccc2S(=O)(=O)N2CCCC2)[nH]1
InChIInChI=1S/2C17H22N2O2S/c1-13-12-18-14(2)16(13)11-15-7-3-4-8-17(15)22(20,21)19-9-5-6-10-19;1-13-11-14(2)18-16(13)12-15-7-3-4-8-17(15)22(20,21)19-9-5-6-10-19/h3-4,7-8,12,18H,5-6,9-11H2,1-2H3;3-4,7-8,11,18H,5-6,9-10,12H2,1-2H3
InChIKeyHQRCWNOGLBICIR-UHFFFAOYSA-N
MW636.88 g/mol
LogP6.01
Rot. Bonds8

About 2,4-dimethyl-3-[(2-pyrrolidin-1-ylsulfonylphenyl)methyl]-1H-pyrrole;3,5-dimethyl-2-[(2-pyrrolidin-1-ylsulfonylphenyl)methyl]-1H-pyrrole

2,4-dimethyl-3-[(2-pyrrolidin-1-ylsulfonylphenyl)methyl]-1H-pyrrole;3,5-dimethyl-2-[(2-pyrrolidin-1-ylsulfonylphenyl)methyl]-1H-pyrrole (PubChem CID 158559216) has the molecular formula C34H44N4O4S2 and a molecular weight of 636.88 g/mol. Its IUPAC name is 2,4-dimethyl-3-[(2-pyrrolidin-1-ylsulfonylphenyl)methyl]-1H-pyrrole;3,5-dimethyl-2-[(2-pyrrolidin-1-ylsulfonylphenyl)methyl]-1H-pyrrole.

Molecular Properties

Compound Name2,4-dimethyl-3-[(2-pyrrolidin-1-ylsulfonylphenyl)methyl]-1H-pyrrole;3,5-dimethyl-2-[(2-pyrrolidin-1-ylsulfonylphenyl)methyl]-1H-pyrrole
PubChem CID158559216
Molecular FormulaC34H44N4O4S2
Molecular Weight636.88 g/mol
Exact Mass636.28
IUPAC Name2,4-dimethyl-3-[(2-pyrrolidin-1-ylsulfonylphenyl)methyl]-1H-pyrrole;3,5-dimethyl-2-[(2-pyrrolidin-1-ylsulfonylphenyl)methyl]-1H-pyrrole
SMILESCc1c[nH]c(C)c1Cc1ccccc1S(=O)(=O)N1CCCC1.Cc1cc(C)c(Cc2ccccc2S(=O)(=O)N2CCCC2)[nH]1
InChIInChI=1S/2C17H22N2O2S/c1-13-12-18-14(2)16(13)11-15-7-3-4-8-17(15)22(20,21)19-9-5-6-10-19;1-13-11-14(2)18-16(13)12-15-7-3-4-8-17(15)22(20,21)19-9-5-6-10-19/h3-4,7-8,12,18H,5-6,9-11H2,1-2H3;3-4,7-8,11,18H,5-6,9-10,12H2,1-2H3
InChIKeyHQRCWNOGLBICIR-UHFFFAOYSA-N
XLogP6.01
TPSA106.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.88
LogP ≤ 56.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-3-[(2-pyrrolidin-1-ylsulfonylphenyl)methyl]-1H-pyrrole;3,5-dimethyl-2-[(2-pyrrolidin-1-ylsulfonylphenyl)methyl]-1H-pyrrole?
The IUPAC name of 2,4-dimethyl-3-[(2-pyrrolidin-1-ylsulfonylphenyl)methyl]-1H-pyrrole;3,5-dimethyl-2-[(2-pyrrolidin-1-ylsulfonylphenyl)methyl]-1H-pyrrole (CID 158559216) is 2,4-dimethyl-3-[(2-pyrrolidin-1-ylsulfonylphenyl)methyl]-1H-pyrrole;3,5-dimethyl-2-[(2-pyrrolidin-1-ylsulfonylphenyl)methyl]-1H-pyrrole.
What is the SMILES notation for 2,4-dimethyl-3-[(2-pyrrolidin-1-ylsulfonylphenyl)methyl]-1H-pyrrole;3,5-dimethyl-2-[(2-pyrrolidin-1-ylsulfonylphenyl)methyl]-1H-pyrrole?
The canonical SMILES for 2,4-dimethyl-3-[(2-pyrrolidin-1-ylsulfonylphenyl)methyl]-1H-pyrrole;3,5-dimethyl-2-[(2-pyrrolidin-1-ylsulfonylphenyl)methyl]-1H-pyrrole is Cc1c[nH]c(C)c1Cc1ccccc1S(=O)(=O)N1CCCC1.Cc1cc(C)c(Cc2ccccc2S(=O)(=O)N2CCCC2)[nH]1.
What is the InChIKey of 2,4-dimethyl-3-[(2-pyrrolidin-1-ylsulfonylphenyl)methyl]-1H-pyrrole;3,5-dimethyl-2-[(2-pyrrolidin-1-ylsulfonylphenyl)methyl]-1H-pyrrole?
The InChIKey is HQRCWNOGLBICIR-UHFFFAOYSA-N. The full InChI is InChI=1S/2C17H22N2O2S/c1-13-12-18-14(2)16(13)11-15-7-3-4-8-17(15)22(20,21)19-9-5-6-10-19;1-13-11-14(2)18-16(13)12-15-7-3-4-8-17(15)22(20,21)19-9-5-6-10-19/h3-4,7-8,12,18H,5-6,9-11H2,1-2H3;3-4,7-8,11,18H,5-6,9-10,12H2,1-2H3.
What are the key properties of 2,4-dimethyl-3-[(2-pyrrolidin-1-ylsulfonylphenyl)methyl]-1H-pyrrole;3,5-dimethyl-2-[(2-pyrrolidin-1-ylsulfonylphenyl)methyl]-1H-pyrrole?
2,4-dimethyl-3-[(2-pyrrolidin-1-ylsulfonylphenyl)methyl]-1H-pyrrole;3,5-dimethyl-2-[(2-pyrrolidin-1-ylsulfonylphenyl)methyl]-1H-pyrrole has a molecular weight of 636.88 g/mol, XLogP of 6.01, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-3-[(2-pyrrolidin-1-ylsulfonylphenyl)methyl]-1H-pyrrole;3,5-dimethyl-2-[(2-pyrrolidin-1-ylsulfonylphenyl)methyl]-1H-pyrrole is sourced from PubChem (CID 158559216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).