(2R)-1-N-(4-chlorophenyl)-2-N-[4-[(E)-N-methylsulfonyl-C-pyrrolidin-1-ylcarbonimidoyl]phenyl]pyrrolidine-1,2-dicarboxamide

C24H28ClN5O4S — CID 11168308

IUPAC(2R)-1-N-(4-chlorophenyl)-2-N-[4-[(E)-N-methylsulfonyl-C-pyrrolidin-1-ylcarbonimidoyl]phenyl]pyrrolidine-1,2-dicarboxamide
SMILESCS(=O)(=O)/N=C(\c1ccc(NC(=O)[C@H]2CCCN2C(=O)Nc2ccc(Cl)cc2)cc1)N1CCCC1
InChIInChI=1S/C24H28ClN5O4S/c1-35(33,34)28-22(29-14-2-3-15-29)17-6-10-19(11-7-17)26-23(31)21-5-4-16-30(21)24(32)27-20-12-8-18(25)9-13-20/h6-13,21H,2-5,14-16H2,1H3,(H,26,31)(H,27,32)/b28-22+/t21-/m1/s1
InChIKeyZSEUCALPGWIIIH-PISCTYJTSA-N
MW518.04 g/mol
LogP3.78
Rot. Bonds5

About (2R)-1-N-(4-chlorophenyl)-2-N-[4-[(E)-N-methylsulfonyl-C-pyrrolidin-1-ylcarbonimidoyl]phenyl]pyrrolidine-1,2-dicarboxamide

(2R)-1-N-(4-chlorophenyl)-2-N-[4-[(E)-N-methylsulfonyl-C-pyrrolidin-1-ylcarbonimidoyl]phenyl]pyrrolidine-1,2-dicarboxamide (PubChem CID 11168308) has the molecular formula C24H28ClN5O4S and a molecular weight of 518.04 g/mol. Its IUPAC name is (2R)-1-N-(4-chlorophenyl)-2-N-[4-[(E)-N-methylsulfonyl-C-pyrrolidin-1-ylcarbonimidoyl]phenyl]pyrrolidine-1,2-dicarboxamide.

Molecular Properties

Compound Name(2R)-1-N-(4-chlorophenyl)-2-N-[4-[(E)-N-methylsulfonyl-C-pyrrolidin-1-ylcarbonimidoyl]phenyl]pyrrolidine-1,2-dicarboxamide
PubChem CID11168308
Molecular FormulaC24H28ClN5O4S
Molecular Weight518.04 g/mol
Exact Mass517.16
IUPAC Name(2R)-1-N-(4-chlorophenyl)-2-N-[4-[(E)-N-methylsulfonyl-C-pyrrolidin-1-ylcarbonimidoyl]phenyl]pyrrolidine-1,2-dicarboxamide
SMILESCS(=O)(=O)/N=C(\c1ccc(NC(=O)[C@H]2CCCN2C(=O)Nc2ccc(Cl)cc2)cc1)N1CCCC1
InChIInChI=1S/C24H28ClN5O4S/c1-35(33,34)28-22(29-14-2-3-15-29)17-6-10-19(11-7-17)26-23(31)21-5-4-16-30(21)24(32)27-20-12-8-18(25)9-13-20/h6-13,21H,2-5,14-16H2,1H3,(H,26,31)(H,27,32)/b28-22+/t21-/m1/s1
InChIKeyZSEUCALPGWIIIH-PISCTYJTSA-N
XLogP3.78
TPSA111.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.04
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-N-(4-chlorophenyl)-2-N-[4-[(E)-N-methylsulfonyl-C-pyrrolidin-1-ylcarbonimidoyl]phenyl]pyrrolidine-1,2-dicarboxamide?
The IUPAC name of (2R)-1-N-(4-chlorophenyl)-2-N-[4-[(E)-N-methylsulfonyl-C-pyrrolidin-1-ylcarbonimidoyl]phenyl]pyrrolidine-1,2-dicarboxamide (CID 11168308) is (2R)-1-N-(4-chlorophenyl)-2-N-[4-[(E)-N-methylsulfonyl-C-pyrrolidin-1-ylcarbonimidoyl]phenyl]pyrrolidine-1,2-dicarboxamide.
What is the SMILES notation for (2R)-1-N-(4-chlorophenyl)-2-N-[4-[(E)-N-methylsulfonyl-C-pyrrolidin-1-ylcarbonimidoyl]phenyl]pyrrolidine-1,2-dicarboxamide?
The canonical SMILES for (2R)-1-N-(4-chlorophenyl)-2-N-[4-[(E)-N-methylsulfonyl-C-pyrrolidin-1-ylcarbonimidoyl]phenyl]pyrrolidine-1,2-dicarboxamide is CS(=O)(=O)/N=C(\c1ccc(NC(=O)[C@H]2CCCN2C(=O)Nc2ccc(Cl)cc2)cc1)N1CCCC1.
What is the InChIKey of (2R)-1-N-(4-chlorophenyl)-2-N-[4-[(E)-N-methylsulfonyl-C-pyrrolidin-1-ylcarbonimidoyl]phenyl]pyrrolidine-1,2-dicarboxamide?
The InChIKey is ZSEUCALPGWIIIH-PISCTYJTSA-N. The full InChI is InChI=1S/C24H28ClN5O4S/c1-35(33,34)28-22(29-14-2-3-15-29)17-6-10-19(11-7-17)26-23(31)21-5-4-16-30(21)24(32)27-20-12-8-18(25)9-13-20/h6-13,21H,2-5,14-16H2,1H3,(H,26,31)(H,27,32)/b28-22+/t21-/m1/s1.
What are the key properties of (2R)-1-N-(4-chlorophenyl)-2-N-[4-[(E)-N-methylsulfonyl-C-pyrrolidin-1-ylcarbonimidoyl]phenyl]pyrrolidine-1,2-dicarboxamide?
(2R)-1-N-(4-chlorophenyl)-2-N-[4-[(E)-N-methylsulfonyl-C-pyrrolidin-1-ylcarbonimidoyl]phenyl]pyrrolidine-1,2-dicarboxamide has a molecular weight of 518.04 g/mol, XLogP of 3.78, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-N-(4-chlorophenyl)-2-N-[4-[(E)-N-methylsulfonyl-C-pyrrolidin-1-ylcarbonimidoyl]phenyl]pyrrolidine-1,2-dicarboxamide is sourced from PubChem (CID 11168308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).