ethyl 4-[2-[ethyl-(3-methylphenyl)carbamoyl]pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate

C22H29N3O5S — CID 53052097

IUPACethyl 4-[2-[ethyl-(3-methylphenyl)carbamoyl]pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate
SMILESCCOC(=O)c1cc(S(=O)(=O)N2CCCC2C(=O)N(CC)c2cccc(C)c2)cn1C
InChIInChI=1S/C22H29N3O5S/c1-5-24(17-10-7-9-16(3)13-17)21(26)19-11-8-12-25(19)31(28,29)18-14-20(23(4)15-18)22(27)30-6-2/h7,9-10,13-15,19H,5-6,8,11-12H2,1-4H3
InChIKeyTXLQTJXUZCEUGA-UHFFFAOYSA-N
MW447.56 g/mol
LogP2.72
Rot. Bonds7

About ethyl 4-[2-[ethyl-(3-methylphenyl)carbamoyl]pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate

ethyl 4-[2-[ethyl-(3-methylphenyl)carbamoyl]pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate (PubChem CID 53052097) has the molecular formula C22H29N3O5S and a molecular weight of 447.56 g/mol. Its IUPAC name is ethyl 4-[2-[ethyl-(3-methylphenyl)carbamoyl]pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[ethyl-(3-methylphenyl)carbamoyl]pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate
PubChem CID53052097
Molecular FormulaC22H29N3O5S
Molecular Weight447.56 g/mol
Exact Mass447.18
IUPAC Nameethyl 4-[2-[ethyl-(3-methylphenyl)carbamoyl]pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate
SMILESCCOC(=O)c1cc(S(=O)(=O)N2CCCC2C(=O)N(CC)c2cccc(C)c2)cn1C
InChIInChI=1S/C22H29N3O5S/c1-5-24(17-10-7-9-16(3)13-17)21(26)19-11-8-12-25(19)31(28,29)18-14-20(23(4)15-18)22(27)30-6-2/h7,9-10,13-15,19H,5-6,8,11-12H2,1-4H3
InChIKeyTXLQTJXUZCEUGA-UHFFFAOYSA-N
XLogP2.72
TPSA88.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.56
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 4-[(2S)-2-[(2,4-dimethylphenyl)carbamoyl]pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate
CID 95063662
ethyl 4-[2-(cyclopropylcarbamoyl)pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate
CID 53004035
ethyl 4-[2-[(3-acetylphenyl)carbamoyl]pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate
CID 53052102
ethyl 1-methyl-4-[(2R)-2-(naphthalen-1-ylcarbamoyl)pyrrolidin-1-yl]sulfonylpyrrole-2-carboxylate
CID 93052758
ethyl 4-[2-[(2-bromo-4-methylphenyl)carbamoyl]pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate
CID 53052099
ethyl 4-[(2R)-2-[(3-bromophenyl)carbamoyl]pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate
CID 95063693
ethyl 4-[(2R)-2-[(3-chlorophenyl)carbamoyl]pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate
CID 93052654
N-ethyl-1-methyl-N-(3-methylphenyl)-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxamide
CID 22518978
ethyl 1-methyl-4-[2-(2-methylbutan-2-ylcarbamoyl)pyrrolidin-1-yl]sulfonylpyrrole-2-carboxylate
CID 53004039
ethyl 4-[(2S)-2-(cyclohexylcarbamoyl)pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate
CID 93065169
ethyl 4-[(2S)-2-[(4-ethylphenyl)carbamoyl]pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate
CID 93052673
methyl 1-methyl-4-[(2R)-2-[(3-methylphenyl)carbamoyl]pyrrolidin-1-yl]sulfonylpyrrole-2-carboxylate
CID 93052628

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[ethyl-(3-methylphenyl)carbamoyl]pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate?
The IUPAC name of ethyl 4-[2-[ethyl-(3-methylphenyl)carbamoyl]pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate (CID 53052097) is ethyl 4-[2-[ethyl-(3-methylphenyl)carbamoyl]pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate.
What is the SMILES notation for ethyl 4-[2-[ethyl-(3-methylphenyl)carbamoyl]pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate?
The canonical SMILES for ethyl 4-[2-[ethyl-(3-methylphenyl)carbamoyl]pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate is CCOC(=O)c1cc(S(=O)(=O)N2CCCC2C(=O)N(CC)c2cccc(C)c2)cn1C.
What is the InChIKey of ethyl 4-[2-[ethyl-(3-methylphenyl)carbamoyl]pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate?
The InChIKey is TXLQTJXUZCEUGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O5S/c1-5-24(17-10-7-9-16(3)13-17)21(26)19-11-8-12-25(19)31(28,29)18-14-20(23(4)15-18)22(27)30-6-2/h7,9-10,13-15,19H,5-6,8,11-12H2,1-4H3.
What are the key properties of ethyl 4-[2-[ethyl-(3-methylphenyl)carbamoyl]pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate?
ethyl 4-[2-[ethyl-(3-methylphenyl)carbamoyl]pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate has a molecular weight of 447.56 g/mol, XLogP of 2.72, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[ethyl-(3-methylphenyl)carbamoyl]pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate is sourced from PubChem (CID 53052097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).