3-[[4-(4-methoxy-2-methylphenyl)sulfonylpiperazin-1-yl]methyl]-1H-indole

C21H25N3O3S — CID 110397518

IUPAC3-[[4-(4-methoxy-2-methylphenyl)sulfonylpiperazin-1-yl]methyl]-1H-indole
SMILESCOc1ccc(S(=O)(=O)N2CCN(Cc3c[nH]c4ccccc34)CC2)c(C)c1
InChIInChI=1S/C21H25N3O3S/c1-16-13-18(27-2)7-8-21(16)28(25,26)24-11-9-23(10-12-24)15-17-14-22-20-6-4-3-5-19(17)20/h3-8,13-14,22H,9-12,15H2,1-2H3
InChIKeyJCZHPNBDKKNXBG-UHFFFAOYSA-N
MW399.52 g/mol
LogP2.99
Rot. Bonds5

About 3-[[4-(4-methoxy-2-methylphenyl)sulfonylpiperazin-1-yl]methyl]-1H-indole

3-[[4-(4-methoxy-2-methylphenyl)sulfonylpiperazin-1-yl]methyl]-1H-indole (PubChem CID 110397518) has the molecular formula C21H25N3O3S and a molecular weight of 399.52 g/mol. Its IUPAC name is 3-[[4-(4-methoxy-2-methylphenyl)sulfonylpiperazin-1-yl]methyl]-1H-indole.

Molecular Properties

Compound Name3-[[4-(4-methoxy-2-methylphenyl)sulfonylpiperazin-1-yl]methyl]-1H-indole
PubChem CID110397518
Molecular FormulaC21H25N3O3S
Molecular Weight399.52 g/mol
Exact Mass399.16
IUPAC Name3-[[4-(4-methoxy-2-methylphenyl)sulfonylpiperazin-1-yl]methyl]-1H-indole
SMILESCOc1ccc(S(=O)(=O)N2CCN(Cc3c[nH]c4ccccc34)CC2)c(C)c1
InChIInChI=1S/C21H25N3O3S/c1-16-13-18(27-2)7-8-21(16)28(25,26)24-11-9-23(10-12-24)15-17-14-22-20-6-4-3-5-19(17)20/h3-8,13-14,22H,9-12,15H2,1-2H3
InChIKeyJCZHPNBDKKNXBG-UHFFFAOYSA-N
XLogP2.99
TPSA65.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.52
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]ethyl]-1H-indole
CID 113074456
3-[(4-methylsulfonylpiperazin-1-yl)methyl]-1H-indole
CID 878346
3-[(4-naphthalen-2-ylsulfonylpiperazin-1-yl)methyl]-1H-indole
CID 1150418
1-[(3-chlorophenyl)methyl]-4-(4-methoxy-2-methylphenyl)sulfonylpiperazine
CID 110399108
1-[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]-3-(1H-indol-3-yl)propan-1-one
CID 26419309
[4-(1H-indol-3-ylmethyl)piperazin-1-yl]-(4-methoxyphenyl)methanone
CID 796405
3-[[4-[(2-methylphenyl)methyl]piperazin-1-yl]methyl]-1H-indole
CID 674171
3-[[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]methyl]-1H-indole
CID 712566
1-[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]-4-(1H-indol-3-yl)butan-1-one
CID 26419222
1-(4-methoxy-2-methylphenyl)sulfonyl-4-(2-methylphenyl)piperazine
CID 113075257
4-[[4-(4-methoxy-2-methylphenyl)sulfonylpiperazin-1-yl]methyl]-3,5-dimethyl-1,2-oxazole
CID 110423247
3-[[1-(2-methylphenyl)sulfonylpiperidin-4-yl]methyl]-1H-indole
CID 113086588

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(4-methoxy-2-methylphenyl)sulfonylpiperazin-1-yl]methyl]-1H-indole?
The IUPAC name of 3-[[4-(4-methoxy-2-methylphenyl)sulfonylpiperazin-1-yl]methyl]-1H-indole (CID 110397518) is 3-[[4-(4-methoxy-2-methylphenyl)sulfonylpiperazin-1-yl]methyl]-1H-indole.
What is the SMILES notation for 3-[[4-(4-methoxy-2-methylphenyl)sulfonylpiperazin-1-yl]methyl]-1H-indole?
The canonical SMILES for 3-[[4-(4-methoxy-2-methylphenyl)sulfonylpiperazin-1-yl]methyl]-1H-indole is COc1ccc(S(=O)(=O)N2CCN(Cc3c[nH]c4ccccc34)CC2)c(C)c1.
What is the InChIKey of 3-[[4-(4-methoxy-2-methylphenyl)sulfonylpiperazin-1-yl]methyl]-1H-indole?
The InChIKey is JCZHPNBDKKNXBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3S/c1-16-13-18(27-2)7-8-21(16)28(25,26)24-11-9-23(10-12-24)15-17-14-22-20-6-4-3-5-19(17)20/h3-8,13-14,22H,9-12,15H2,1-2H3.
What are the key properties of 3-[[4-(4-methoxy-2-methylphenyl)sulfonylpiperazin-1-yl]methyl]-1H-indole?
3-[[4-(4-methoxy-2-methylphenyl)sulfonylpiperazin-1-yl]methyl]-1H-indole has a molecular weight of 399.52 g/mol, XLogP of 2.99, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(4-methoxy-2-methylphenyl)sulfonylpiperazin-1-yl]methyl]-1H-indole is sourced from PubChem (CID 110397518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).