5-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]sulfonyl-1H-indole-2,3-dione

C19H18ClN3O4S — CID 73056465

IUPAC5-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]sulfonyl-1H-indole-2,3-dione
SMILESO=C1Nc2ccc(S(=O)(=O)N3CCN(Cc4cccc(Cl)c4)CC3)cc2C1=O
InChIInChI=1S/C19H18ClN3O4S/c20-14-3-1-2-13(10-14)12-22-6-8-23(9-7-22)28(26,27)15-4-5-17-16(11-15)18(24)19(25)21-17/h1-5,10-11H,6-9,12H2,(H,21,24,25)
InChIKeySNTYRLDSAOSHDU-UHFFFAOYSA-N
MW419.89 g/mol
LogP1.98
Rot. Bonds4

About 5-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]sulfonyl-1H-indole-2,3-dione

5-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]sulfonyl-1H-indole-2,3-dione (PubChem CID 73056465) has the molecular formula C19H18ClN3O4S and a molecular weight of 419.89 g/mol. Its IUPAC name is 5-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]sulfonyl-1H-indole-2,3-dione.

Molecular Properties

Compound Name5-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]sulfonyl-1H-indole-2,3-dione
PubChem CID73056465
Molecular FormulaC19H18ClN3O4S
Molecular Weight419.89 g/mol
Exact Mass419.07
IUPAC Name5-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]sulfonyl-1H-indole-2,3-dione
SMILESO=C1Nc2ccc(S(=O)(=O)N3CCN(Cc4cccc(Cl)c4)CC3)cc2C1=O
InChIInChI=1S/C19H18ClN3O4S/c20-14-3-1-2-13(10-14)12-22-6-8-23(9-7-22)28(26,27)15-4-5-17-16(11-15)18(24)19(25)21-17/h1-5,10-11H,6-9,12H2,(H,21,24,25)
InChIKeySNTYRLDSAOSHDU-UHFFFAOYSA-N
XLogP1.98
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.89
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]sulfonyl-1H-indole-2,3-dione?
The IUPAC name of 5-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]sulfonyl-1H-indole-2,3-dione (CID 73056465) is 5-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]sulfonyl-1H-indole-2,3-dione.
What is the SMILES notation for 5-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]sulfonyl-1H-indole-2,3-dione?
The canonical SMILES for 5-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]sulfonyl-1H-indole-2,3-dione is O=C1Nc2ccc(S(=O)(=O)N3CCN(Cc4cccc(Cl)c4)CC3)cc2C1=O.
What is the InChIKey of 5-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]sulfonyl-1H-indole-2,3-dione?
The InChIKey is SNTYRLDSAOSHDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN3O4S/c20-14-3-1-2-13(10-14)12-22-6-8-23(9-7-22)28(26,27)15-4-5-17-16(11-15)18(24)19(25)21-17/h1-5,10-11H,6-9,12H2,(H,21,24,25).
What are the key properties of 5-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]sulfonyl-1H-indole-2,3-dione?
5-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]sulfonyl-1H-indole-2,3-dione has a molecular weight of 419.89 g/mol, XLogP of 1.98, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]sulfonyl-1H-indole-2,3-dione is sourced from PubChem (CID 73056465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).