(3R)-5-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]sulfonyl-3-propan-2-yl-1,3-dihydroindol-2-one

C22H26ClN3O3S — CID 98284359

IUPAC(3R)-5-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]sulfonyl-3-propan-2-yl-1,3-dihydroindol-2-one
SMILESCc1ccc(Cl)cc1N1CCN(S(=O)(=O)c2ccc3c(c2)[C@@H](C(C)C)C(=O)N3)CC1
InChIInChI=1S/C22H26ClN3O3S/c1-14(2)21-18-13-17(6-7-19(18)24-22(21)27)30(28,29)26-10-8-25(9-11-26)20-12-16(23)5-4-15(20)3/h4-7,12-14,21H,8-11H2,1-3H3,(H,24,27)/t21-/m1/s1
InChIKeyRJOTUFLBHSKFGA-OAQYLSRUSA-N
MW447.99 g/mol
LogP3.85
Rot. Bonds4

About (3R)-5-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]sulfonyl-3-propan-2-yl-1,3-dihydroindol-2-one

(3R)-5-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]sulfonyl-3-propan-2-yl-1,3-dihydroindol-2-one (PubChem CID 98284359) has the molecular formula C22H26ClN3O3S and a molecular weight of 447.99 g/mol. Its IUPAC name is (3R)-5-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]sulfonyl-3-propan-2-yl-1,3-dihydroindol-2-one.

Molecular Properties

Compound Name(3R)-5-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]sulfonyl-3-propan-2-yl-1,3-dihydroindol-2-one
PubChem CID98284359
Molecular FormulaC22H26ClN3O3S
Molecular Weight447.99 g/mol
Exact Mass447.14
IUPAC Name(3R)-5-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]sulfonyl-3-propan-2-yl-1,3-dihydroindol-2-one
SMILESCc1ccc(Cl)cc1N1CCN(S(=O)(=O)c2ccc3c(c2)[C@@H](C(C)C)C(=O)N3)CC1
InChIInChI=1S/C22H26ClN3O3S/c1-14(2)21-18-13-17(6-7-19(18)24-22(21)27)30(28,29)26-10-8-25(9-11-26)20-12-16(23)5-4-15(20)3/h4-7,12-14,21H,8-11H2,1-3H3,(H,24,27)/t21-/m1/s1
InChIKeyRJOTUFLBHSKFGA-OAQYLSRUSA-N
XLogP3.85
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.99
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R)-5-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]sulfonyl-3-propan-2-yl-1,3-dihydroindol-2-one?
The IUPAC name of (3R)-5-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]sulfonyl-3-propan-2-yl-1,3-dihydroindol-2-one (CID 98284359) is (3R)-5-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]sulfonyl-3-propan-2-yl-1,3-dihydroindol-2-one.
What is the SMILES notation for (3R)-5-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]sulfonyl-3-propan-2-yl-1,3-dihydroindol-2-one?
The canonical SMILES for (3R)-5-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]sulfonyl-3-propan-2-yl-1,3-dihydroindol-2-one is Cc1ccc(Cl)cc1N1CCN(S(=O)(=O)c2ccc3c(c2)[C@@H](C(C)C)C(=O)N3)CC1.
What is the InChIKey of (3R)-5-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]sulfonyl-3-propan-2-yl-1,3-dihydroindol-2-one?
The InChIKey is RJOTUFLBHSKFGA-OAQYLSRUSA-N. The full InChI is InChI=1S/C22H26ClN3O3S/c1-14(2)21-18-13-17(6-7-19(18)24-22(21)27)30(28,29)26-10-8-25(9-11-26)20-12-16(23)5-4-15(20)3/h4-7,12-14,21H,8-11H2,1-3H3,(H,24,27)/t21-/m1/s1.
What are the key properties of (3R)-5-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]sulfonyl-3-propan-2-yl-1,3-dihydroindol-2-one?
(3R)-5-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]sulfonyl-3-propan-2-yl-1,3-dihydroindol-2-one has a molecular weight of 447.99 g/mol, XLogP of 3.85, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-5-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]sulfonyl-3-propan-2-yl-1,3-dihydroindol-2-one is sourced from PubChem (CID 98284359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).