1-(benzenesulfonyl)-3-chloro-4-[(4-methylpiperazin-1-yl)methyl]indole

C20H22ClN3O2S — CID 24966736

IUPAC1-(benzenesulfonyl)-3-chloro-4-[(4-methylpiperazin-1-yl)methyl]indole
SMILESCN1CCN(Cc2cccc3c2c(Cl)cn3S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C20H22ClN3O2S/c1-22-10-12-23(13-11-22)14-16-6-5-9-19-20(16)18(21)15-24(19)27(25,26)17-7-3-2-4-8-17/h2-9,15H,10-14H2,1H3
InChIKeyNLXAEASBWXDMIZ-UHFFFAOYSA-N
MW403.94 g/mol
LogP3.28
Rot. Bonds4

About 1-(benzenesulfonyl)-3-chloro-4-[(4-methylpiperazin-1-yl)methyl]indole

1-(benzenesulfonyl)-3-chloro-4-[(4-methylpiperazin-1-yl)methyl]indole (PubChem CID 24966736) has the molecular formula C20H22ClN3O2S and a molecular weight of 403.94 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-3-chloro-4-[(4-methylpiperazin-1-yl)methyl]indole.

Molecular Properties

Compound Name1-(benzenesulfonyl)-3-chloro-4-[(4-methylpiperazin-1-yl)methyl]indole
PubChem CID24966736
Molecular FormulaC20H22ClN3O2S
Molecular Weight403.94 g/mol
Exact Mass403.11
IUPAC Name1-(benzenesulfonyl)-3-chloro-4-[(4-methylpiperazin-1-yl)methyl]indole
SMILESCN1CCN(Cc2cccc3c2c(Cl)cn3S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C20H22ClN3O2S/c1-22-10-12-23(13-11-22)14-16-6-5-9-19-20(16)18(21)15-24(19)27(25,26)17-7-3-2-4-8-17/h2-9,15H,10-14H2,1H3
InChIKeyNLXAEASBWXDMIZ-UHFFFAOYSA-N
XLogP3.28
TPSA45.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.94
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-3-chloro-4-[(4-methylpiperazin-1-yl)methyl]indole?
The IUPAC name of 1-(benzenesulfonyl)-3-chloro-4-[(4-methylpiperazin-1-yl)methyl]indole (CID 24966736) is 1-(benzenesulfonyl)-3-chloro-4-[(4-methylpiperazin-1-yl)methyl]indole.
What is the SMILES notation for 1-(benzenesulfonyl)-3-chloro-4-[(4-methylpiperazin-1-yl)methyl]indole?
The canonical SMILES for 1-(benzenesulfonyl)-3-chloro-4-[(4-methylpiperazin-1-yl)methyl]indole is CN1CCN(Cc2cccc3c2c(Cl)cn3S(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of 1-(benzenesulfonyl)-3-chloro-4-[(4-methylpiperazin-1-yl)methyl]indole?
The InChIKey is NLXAEASBWXDMIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN3O2S/c1-22-10-12-23(13-11-22)14-16-6-5-9-19-20(16)18(21)15-24(19)27(25,26)17-7-3-2-4-8-17/h2-9,15H,10-14H2,1H3.
What are the key properties of 1-(benzenesulfonyl)-3-chloro-4-[(4-methylpiperazin-1-yl)methyl]indole?
1-(benzenesulfonyl)-3-chloro-4-[(4-methylpiperazin-1-yl)methyl]indole has a molecular weight of 403.94 g/mol, XLogP of 3.28, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-3-chloro-4-[(4-methylpiperazin-1-yl)methyl]indole is sourced from PubChem (CID 24966736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).