methyl 1-(4-bromophenyl)sulfonyl-5-(cyclopropylmethylcarbamoyl)-2,4-diphenylpyrrolidine-3-carboxylate

C29H29BrN2O5S — CID 23826860

IUPACmethyl 1-(4-bromophenyl)sulfonyl-5-(cyclopropylmethylcarbamoyl)-2,4-diphenylpyrrolidine-3-carboxylate
SMILESCOC(=O)C1C(c2ccccc2)C(C(=O)NCC2CC2)N(S(=O)(=O)c2ccc(Br)cc2)C1c1ccccc1
InChIInChI=1S/C29H29BrN2O5S/c1-37-29(34)25-24(20-8-4-2-5-9-20)27(28(33)31-18-19-12-13-19)32(26(25)21-10-6-3-7-11-21)38(35,36)23-16-14-22(30)15-17-23/h2-11,14-17,19,24-27H,12-13,18H2,1H3,(H,31,33)
InChIKeyITUWOZWMFVJHIL-UHFFFAOYSA-N
MW597.53 g/mol
LogP4.66
Rot. Bonds8

About methyl 1-(4-bromophenyl)sulfonyl-5-(cyclopropylmethylcarbamoyl)-2,4-diphenylpyrrolidine-3-carboxylate

methyl 1-(4-bromophenyl)sulfonyl-5-(cyclopropylmethylcarbamoyl)-2,4-diphenylpyrrolidine-3-carboxylate (PubChem CID 23826860) has the molecular formula C29H29BrN2O5S and a molecular weight of 597.53 g/mol. Its IUPAC name is methyl 1-(4-bromophenyl)sulfonyl-5-(cyclopropylmethylcarbamoyl)-2,4-diphenylpyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(4-bromophenyl)sulfonyl-5-(cyclopropylmethylcarbamoyl)-2,4-diphenylpyrrolidine-3-carboxylate
PubChem CID23826860
Molecular FormulaC29H29BrN2O5S
Molecular Weight597.53 g/mol
Exact Mass596.10
IUPAC Namemethyl 1-(4-bromophenyl)sulfonyl-5-(cyclopropylmethylcarbamoyl)-2,4-diphenylpyrrolidine-3-carboxylate
SMILESCOC(=O)C1C(c2ccccc2)C(C(=O)NCC2CC2)N(S(=O)(=O)c2ccc(Br)cc2)C1c1ccccc1
InChIInChI=1S/C29H29BrN2O5S/c1-37-29(34)25-24(20-8-4-2-5-9-20)27(28(33)31-18-19-12-13-19)32(26(25)21-10-6-3-7-11-21)38(35,36)23-16-14-22(30)15-17-23/h2-11,14-17,19,24-27H,12-13,18H2,1H3,(H,31,33)
InChIKeyITUWOZWMFVJHIL-UHFFFAOYSA-N
XLogP4.66
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.53
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(4-bromophenyl)sulfonyl-5-(cyclopropylmethylcarbamoyl)-2,4-diphenylpyrrolidine-3-carboxylate?
The IUPAC name of methyl 1-(4-bromophenyl)sulfonyl-5-(cyclopropylmethylcarbamoyl)-2,4-diphenylpyrrolidine-3-carboxylate (CID 23826860) is methyl 1-(4-bromophenyl)sulfonyl-5-(cyclopropylmethylcarbamoyl)-2,4-diphenylpyrrolidine-3-carboxylate.
What is the SMILES notation for methyl 1-(4-bromophenyl)sulfonyl-5-(cyclopropylmethylcarbamoyl)-2,4-diphenylpyrrolidine-3-carboxylate?
The canonical SMILES for methyl 1-(4-bromophenyl)sulfonyl-5-(cyclopropylmethylcarbamoyl)-2,4-diphenylpyrrolidine-3-carboxylate is COC(=O)C1C(c2ccccc2)C(C(=O)NCC2CC2)N(S(=O)(=O)c2ccc(Br)cc2)C1c1ccccc1.
What is the InChIKey of methyl 1-(4-bromophenyl)sulfonyl-5-(cyclopropylmethylcarbamoyl)-2,4-diphenylpyrrolidine-3-carboxylate?
The InChIKey is ITUWOZWMFVJHIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29BrN2O5S/c1-37-29(34)25-24(20-8-4-2-5-9-20)27(28(33)31-18-19-12-13-19)32(26(25)21-10-6-3-7-11-21)38(35,36)23-16-14-22(30)15-17-23/h2-11,14-17,19,24-27H,12-13,18H2,1H3,(H,31,33).
What are the key properties of methyl 1-(4-bromophenyl)sulfonyl-5-(cyclopropylmethylcarbamoyl)-2,4-diphenylpyrrolidine-3-carboxylate?
methyl 1-(4-bromophenyl)sulfonyl-5-(cyclopropylmethylcarbamoyl)-2,4-diphenylpyrrolidine-3-carboxylate has a molecular weight of 597.53 g/mol, XLogP of 4.66, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(4-bromophenyl)sulfonyl-5-(cyclopropylmethylcarbamoyl)-2,4-diphenylpyrrolidine-3-carboxylate is sourced from PubChem (CID 23826860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).