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

C20H24BrN3O5S — CID 53052099

IUPACethyl 4-[2-[(2-bromo-4-methylphenyl)carbamoyl]pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate
SMILESCCOC(=O)c1cc(S(=O)(=O)N2CCCC2C(=O)Nc2ccc(C)cc2Br)cn1C
InChIInChI=1S/C20H24BrN3O5S/c1-4-29-20(26)18-11-14(12-23(18)3)30(27,28)24-9-5-6-17(24)19(25)22-16-8-7-13(2)10-15(16)21/h7-8,10-12,17H,4-6,9H2,1-3H3,(H,22,25)
InChIKeyKAEUZJUMYXEKCT-UHFFFAOYSA-N
MW498.40 g/mol
LogP3.06
Rot. Bonds6

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

ethyl 4-[2-[(2-bromo-4-methylphenyl)carbamoyl]pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate (PubChem CID 53052099) has the molecular formula C20H24BrN3O5S and a molecular weight of 498.40 g/mol. Its IUPAC name is ethyl 4-[2-[(2-bromo-4-methylphenyl)carbamoyl]pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[(2-bromo-4-methylphenyl)carbamoyl]pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate
PubChem CID53052099
Molecular FormulaC20H24BrN3O5S
Molecular Weight498.40 g/mol
Exact Mass497.06
IUPAC Nameethyl 4-[2-[(2-bromo-4-methylphenyl)carbamoyl]pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate
SMILESCCOC(=O)c1cc(S(=O)(=O)N2CCCC2C(=O)Nc2ccc(C)cc2Br)cn1C
InChIInChI=1S/C20H24BrN3O5S/c1-4-29-20(26)18-11-14(12-23(18)3)30(27,28)24-9-5-6-17(24)19(25)22-16-8-7-13(2)10-15(16)21/h7-8,10-12,17H,4-6,9H2,1-3H3,(H,22,25)
InChIKeyKAEUZJUMYXEKCT-UHFFFAOYSA-N
XLogP3.06
TPSA97.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.40
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 4-[2-[(2-bromo-4-methylphenyl)carbamoyl]pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate with MolForge

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Related Compounds

ethyl 4-[(2S)-2-[(2,4-dimethylphenyl)carbamoyl]pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate
CID 95063662
methyl 4-[(2R)-2-[(2,4-dimethylphenyl)carbamoyl]pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate
CID 95063594
ethyl 4-[(2S)-2-[(2,5-difluorophenyl)carbamoyl]pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate
CID 93065163
ethyl 1-methyl-4-[(2R)-2-(naphthalen-1-ylcarbamoyl)pyrrolidin-1-yl]sulfonylpyrrole-2-carboxylate
CID 93052758
ethyl 4-[(2R)-2-[(5-chloro-2-methylphenyl)carbamoyl]pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate
CID 93052662
ethyl 4-[(2R)-2-[(3-bromophenyl)carbamoyl]pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate
CID 95063693
ethyl 4-[(2S)-2-[(4-ethylphenyl)carbamoyl]pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate
CID 93052673
ethyl 4-[2-[(3-chloro-4-methylphenyl)carbamoyl]pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate
CID 53023623
ethyl 4-[(2S)-2-[(4-methoxyphenyl)carbamoyl]pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate
CID 93052653
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 4-[(2R)-2-[(3-chlorophenyl)carbamoyl]pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate
CID 93052654

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[(2-bromo-4-methylphenyl)carbamoyl]pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate?
The IUPAC name of ethyl 4-[2-[(2-bromo-4-methylphenyl)carbamoyl]pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate (CID 53052099) is ethyl 4-[2-[(2-bromo-4-methylphenyl)carbamoyl]pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate.
What is the SMILES notation for ethyl 4-[2-[(2-bromo-4-methylphenyl)carbamoyl]pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate?
The canonical SMILES for ethyl 4-[2-[(2-bromo-4-methylphenyl)carbamoyl]pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate is CCOC(=O)c1cc(S(=O)(=O)N2CCCC2C(=O)Nc2ccc(C)cc2Br)cn1C.
What is the InChIKey of ethyl 4-[2-[(2-bromo-4-methylphenyl)carbamoyl]pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate?
The InChIKey is KAEUZJUMYXEKCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24BrN3O5S/c1-4-29-20(26)18-11-14(12-23(18)3)30(27,28)24-9-5-6-17(24)19(25)22-16-8-7-13(2)10-15(16)21/h7-8,10-12,17H,4-6,9H2,1-3H3,(H,22,25).
What are the key properties of ethyl 4-[2-[(2-bromo-4-methylphenyl)carbamoyl]pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate?
ethyl 4-[2-[(2-bromo-4-methylphenyl)carbamoyl]pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate has a molecular weight of 498.40 g/mol, XLogP of 3.06, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[(2-bromo-4-methylphenyl)carbamoyl]pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate is sourced from PubChem (CID 53052099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).