4-(4-acetamidophenyl)sulfonyl-5-(2-fluorophenyl)-N-(2-methylpropyl)pyrrolidine-2-carboxamide

C23H28FN3O4S — CID 19700425

IUPAC4-(4-acetamidophenyl)sulfonyl-5-(2-fluorophenyl)-N-(2-methylpropyl)pyrrolidine-2-carboxamide
SMILESCC(=O)Nc1ccc(S(=O)(=O)C2CC(C(=O)NCC(C)C)NC2c2ccccc2F)cc1
InChIInChI=1S/C23H28FN3O4S/c1-14(2)13-25-23(29)20-12-21(22(27-20)18-6-4-5-7-19(18)24)32(30,31)17-10-8-16(9-11-17)26-15(3)28/h4-11,14,20-22,27H,12-13H2,1-3H3,(H,25,29)(H,26,28)
InChIKeyBKLWRZCCAFRCJQ-UHFFFAOYSA-N
MW461.56 g/mol
LogP2.80
Rot. Bonds7

About 4-(4-acetamidophenyl)sulfonyl-5-(2-fluorophenyl)-N-(2-methylpropyl)pyrrolidine-2-carboxamide

4-(4-acetamidophenyl)sulfonyl-5-(2-fluorophenyl)-N-(2-methylpropyl)pyrrolidine-2-carboxamide (PubChem CID 19700425) has the molecular formula C23H28FN3O4S and a molecular weight of 461.56 g/mol. Its IUPAC name is 4-(4-acetamidophenyl)sulfonyl-5-(2-fluorophenyl)-N-(2-methylpropyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name4-(4-acetamidophenyl)sulfonyl-5-(2-fluorophenyl)-N-(2-methylpropyl)pyrrolidine-2-carboxamide
PubChem CID19700425
Molecular FormulaC23H28FN3O4S
Molecular Weight461.56 g/mol
Exact Mass461.18
IUPAC Name4-(4-acetamidophenyl)sulfonyl-5-(2-fluorophenyl)-N-(2-methylpropyl)pyrrolidine-2-carboxamide
SMILESCC(=O)Nc1ccc(S(=O)(=O)C2CC(C(=O)NCC(C)C)NC2c2ccccc2F)cc1
InChIInChI=1S/C23H28FN3O4S/c1-14(2)13-25-23(29)20-12-21(22(27-20)18-6-4-5-7-19(18)24)32(30,31)17-10-8-16(9-11-17)26-15(3)28/h4-11,14,20-22,27H,12-13H2,1-3H3,(H,25,29)(H,26,28)
InChIKeyBKLWRZCCAFRCJQ-UHFFFAOYSA-N
XLogP2.80
TPSA104.37 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.56
LogP ≤ 52.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(4-acetamidophenyl)sulfonyl-5-(2-fluorophenyl)-N-(2-methylpropyl)pyrrolidine-2-carboxamide?
The IUPAC name of 4-(4-acetamidophenyl)sulfonyl-5-(2-fluorophenyl)-N-(2-methylpropyl)pyrrolidine-2-carboxamide (CID 19700425) is 4-(4-acetamidophenyl)sulfonyl-5-(2-fluorophenyl)-N-(2-methylpropyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for 4-(4-acetamidophenyl)sulfonyl-5-(2-fluorophenyl)-N-(2-methylpropyl)pyrrolidine-2-carboxamide?
The canonical SMILES for 4-(4-acetamidophenyl)sulfonyl-5-(2-fluorophenyl)-N-(2-methylpropyl)pyrrolidine-2-carboxamide is CC(=O)Nc1ccc(S(=O)(=O)C2CC(C(=O)NCC(C)C)NC2c2ccccc2F)cc1.
What is the InChIKey of 4-(4-acetamidophenyl)sulfonyl-5-(2-fluorophenyl)-N-(2-methylpropyl)pyrrolidine-2-carboxamide?
The InChIKey is BKLWRZCCAFRCJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FN3O4S/c1-14(2)13-25-23(29)20-12-21(22(27-20)18-6-4-5-7-19(18)24)32(30,31)17-10-8-16(9-11-17)26-15(3)28/h4-11,14,20-22,27H,12-13H2,1-3H3,(H,25,29)(H,26,28).
What are the key properties of 4-(4-acetamidophenyl)sulfonyl-5-(2-fluorophenyl)-N-(2-methylpropyl)pyrrolidine-2-carboxamide?
4-(4-acetamidophenyl)sulfonyl-5-(2-fluorophenyl)-N-(2-methylpropyl)pyrrolidine-2-carboxamide has a molecular weight of 461.56 g/mol, XLogP of 2.80, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-acetamidophenyl)sulfonyl-5-(2-fluorophenyl)-N-(2-methylpropyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 19700425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).