(2,5-dimethylphenyl)methyl 1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxylate

C19H24N2O4S — CID 55463542

IUPAC(2,5-dimethylphenyl)methyl 1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxylate
SMILESCc1ccc(C)c(COC(=O)c2cc(S(=O)(=O)N3CCCC3)cn2C)c1
InChIInChI=1S/C19H24N2O4S/c1-14-6-7-15(2)16(10-14)13-25-19(22)18-11-17(12-20(18)3)26(23,24)21-8-4-5-9-21/h6-7,10-12H,4-5,8-9,13H2,1-3H3
InChIKeyQABKKTLODCVPDY-UHFFFAOYSA-N
MW376.48 g/mol
LogP2.78
Rot. Bonds5

About (2,5-dimethylphenyl)methyl 1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxylate

(2,5-dimethylphenyl)methyl 1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxylate (PubChem CID 55463542) has the molecular formula C19H24N2O4S and a molecular weight of 376.48 g/mol. Its IUPAC name is (2,5-dimethylphenyl)methyl 1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxylate.

Molecular Properties

Compound Name(2,5-dimethylphenyl)methyl 1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxylate
PubChem CID55463542
Molecular FormulaC19H24N2O4S
Molecular Weight376.48 g/mol
Exact Mass376.15
IUPAC Name(2,5-dimethylphenyl)methyl 1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxylate
SMILESCc1ccc(C)c(COC(=O)c2cc(S(=O)(=O)N3CCCC3)cn2C)c1
InChIInChI=1S/C19H24N2O4S/c1-14-6-7-15(2)16(10-14)13-25-19(22)18-11-17(12-20(18)3)26(23,24)21-8-4-5-9-21/h6-7,10-12H,4-5,8-9,13H2,1-3H3
InChIKeyQABKKTLODCVPDY-UHFFFAOYSA-N
XLogP2.78
TPSA68.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.48
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2,5-dimethylphenyl)methyl 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate
CID 2596357
(5-phenyl-1,2-oxazol-3-yl)methyl 1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxylate
CID 55462775
(2,5-dimethylphenyl)methyl 2-morpholin-4-yl-5-piperidin-1-ylsulfonylbenzoate
CID 16543802
[1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxylate
CID 55463158
N,1-dimethyl-N-[(2-methylphenyl)methyl]-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxamide
CID 18103125
N,1-dimethyl-N-(4-methylphenyl)-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxamide
CID 6625756
N-(2-methoxy-4-methylphenyl)-1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxamide
CID 87028674
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxylate
CID 42923598
[2-(2,6-difluoroanilino)-2-oxoethyl] 1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxylate
CID 26988206
(2-methoxy-5-methylphenyl)methyl 2-chloro-5-pyrrolidin-1-ylsulfonylbenzoate
CID 55384474
ethyl 4-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate
CID 22515754
[2-(4-butylphenyl)-2-oxoethyl] 1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxylate
CID 18102843

Frequently Asked Questions

What is the IUPAC name of (2,5-dimethylphenyl)methyl 1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxylate?
The IUPAC name of (2,5-dimethylphenyl)methyl 1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxylate (CID 55463542) is (2,5-dimethylphenyl)methyl 1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxylate.
What is the SMILES notation for (2,5-dimethylphenyl)methyl 1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxylate?
The canonical SMILES for (2,5-dimethylphenyl)methyl 1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxylate is Cc1ccc(C)c(COC(=O)c2cc(S(=O)(=O)N3CCCC3)cn2C)c1.
What is the InChIKey of (2,5-dimethylphenyl)methyl 1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxylate?
The InChIKey is QABKKTLODCVPDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O4S/c1-14-6-7-15(2)16(10-14)13-25-19(22)18-11-17(12-20(18)3)26(23,24)21-8-4-5-9-21/h6-7,10-12H,4-5,8-9,13H2,1-3H3.
What are the key properties of (2,5-dimethylphenyl)methyl 1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxylate?
(2,5-dimethylphenyl)methyl 1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxylate has a molecular weight of 376.48 g/mol, XLogP of 2.78, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dimethylphenyl)methyl 1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxylate is sourced from PubChem (CID 55463542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).