(2R)-N-(2-adamantyl)-1-(3-chloro-2-methylphenyl)sulfonyl-2-methylpyrrolidine-2-carboxamide

C23H31ClN2O3S — CID 71460265

IUPAC(2R)-N-(2-adamantyl)-1-(3-chloro-2-methylphenyl)sulfonyl-2-methylpyrrolidine-2-carboxamide
SMILESCc1c(Cl)cccc1S(=O)(=O)N1CCC[C@]1(C)C(=O)NC1C2CC3CC(C2)CC1C3
InChIInChI=1S/C23H31ClN2O3S/c1-14-19(24)5-3-6-20(14)30(28,29)26-8-4-7-23(26,2)22(27)25-21-17-10-15-9-16(12-17)13-18(21)11-15/h3,5-6,15-18,21H,4,7-13H2,1-2H3,(H,25,27)/t15?,16?,17?,18?,21?,23-/m1/s1
InChIKeyPBJKZVBUXYWKPE-RPIGTEBOSA-N
MW451.03 g/mol
LogP4.13
Rot. Bonds4

About (2R)-N-(2-adamantyl)-1-(3-chloro-2-methylphenyl)sulfonyl-2-methylpyrrolidine-2-carboxamide

(2R)-N-(2-adamantyl)-1-(3-chloro-2-methylphenyl)sulfonyl-2-methylpyrrolidine-2-carboxamide (PubChem CID 71460265) has the molecular formula C23H31ClN2O3S and a molecular weight of 451.03 g/mol. Its IUPAC name is (2R)-N-(2-adamantyl)-1-(3-chloro-2-methylphenyl)sulfonyl-2-methylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R)-N-(2-adamantyl)-1-(3-chloro-2-methylphenyl)sulfonyl-2-methylpyrrolidine-2-carboxamide
PubChem CID71460265
Molecular FormulaC23H31ClN2O3S
Molecular Weight451.03 g/mol
Exact Mass450.17
IUPAC Name(2R)-N-(2-adamantyl)-1-(3-chloro-2-methylphenyl)sulfonyl-2-methylpyrrolidine-2-carboxamide
SMILESCc1c(Cl)cccc1S(=O)(=O)N1CCC[C@]1(C)C(=O)NC1C2CC3CC(C2)CC1C3
InChIInChI=1S/C23H31ClN2O3S/c1-14-19(24)5-3-6-20(14)30(28,29)26-8-4-7-23(26,2)22(27)25-21-17-10-15-9-16(12-17)13-18(21)11-15/h3,5-6,15-18,21H,4,7-13H2,1-2H3,(H,25,27)/t15?,16?,17?,18?,21?,23-/m1/s1
InChIKeyPBJKZVBUXYWKPE-RPIGTEBOSA-N
XLogP4.13
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.03
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-(2-adamantyl)-1-(3-chloro-2-methylphenyl)sulfonyl-2-methylpyrrolidine-2-carboxamide?
The IUPAC name of (2R)-N-(2-adamantyl)-1-(3-chloro-2-methylphenyl)sulfonyl-2-methylpyrrolidine-2-carboxamide (CID 71460265) is (2R)-N-(2-adamantyl)-1-(3-chloro-2-methylphenyl)sulfonyl-2-methylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2R)-N-(2-adamantyl)-1-(3-chloro-2-methylphenyl)sulfonyl-2-methylpyrrolidine-2-carboxamide?
The canonical SMILES for (2R)-N-(2-adamantyl)-1-(3-chloro-2-methylphenyl)sulfonyl-2-methylpyrrolidine-2-carboxamide is Cc1c(Cl)cccc1S(=O)(=O)N1CCC[C@]1(C)C(=O)NC1C2CC3CC(C2)CC1C3.
What is the InChIKey of (2R)-N-(2-adamantyl)-1-(3-chloro-2-methylphenyl)sulfonyl-2-methylpyrrolidine-2-carboxamide?
The InChIKey is PBJKZVBUXYWKPE-RPIGTEBOSA-N. The full InChI is InChI=1S/C23H31ClN2O3S/c1-14-19(24)5-3-6-20(14)30(28,29)26-8-4-7-23(26,2)22(27)25-21-17-10-15-9-16(12-17)13-18(21)11-15/h3,5-6,15-18,21H,4,7-13H2,1-2H3,(H,25,27)/t15?,16?,17?,18?,21?,23-/m1/s1.
What are the key properties of (2R)-N-(2-adamantyl)-1-(3-chloro-2-methylphenyl)sulfonyl-2-methylpyrrolidine-2-carboxamide?
(2R)-N-(2-adamantyl)-1-(3-chloro-2-methylphenyl)sulfonyl-2-methylpyrrolidine-2-carboxamide has a molecular weight of 451.03 g/mol, XLogP of 4.13, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(2-adamantyl)-1-(3-chloro-2-methylphenyl)sulfonyl-2-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 71460265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).