1-(5-chloronaphthalen-1-yl)sulfonyl-2-methyl-4-[(3R)-3-methylpiperazin-1-yl]benzimidazole

C23H23ClN4O2S — CID 46206656

IUPAC1-(5-chloronaphthalen-1-yl)sulfonyl-2-methyl-4-[(3R)-3-methylpiperazin-1-yl]benzimidazole
SMILESCc1nc2c(N3CCN[C@H](C)C3)cccc2n1S(=O)(=O)c1cccc2c(Cl)cccc12
InChIInChI=1S/C23H23ClN4O2S/c1-15-14-27(13-12-25-15)20-9-5-10-21-23(20)26-16(2)28(21)31(29,30)22-11-4-6-17-18(22)7-3-8-19(17)24/h3-11,15,25H,12-14H2,1-2H3/t15-/m1/s1
InChIKeyFXAZNEDJZDDEAP-OAHLLOKOSA-N
MW454.98 g/mol
LogP4.19
Rot. Bonds3

About 1-(5-chloronaphthalen-1-yl)sulfonyl-2-methyl-4-[(3R)-3-methylpiperazin-1-yl]benzimidazole

1-(5-chloronaphthalen-1-yl)sulfonyl-2-methyl-4-[(3R)-3-methylpiperazin-1-yl]benzimidazole (PubChem CID 46206656) has the molecular formula C23H23ClN4O2S and a molecular weight of 454.98 g/mol. Its IUPAC name is 1-(5-chloronaphthalen-1-yl)sulfonyl-2-methyl-4-[(3R)-3-methylpiperazin-1-yl]benzimidazole.

Molecular Properties

Compound Name1-(5-chloronaphthalen-1-yl)sulfonyl-2-methyl-4-[(3R)-3-methylpiperazin-1-yl]benzimidazole
PubChem CID46206656
Molecular FormulaC23H23ClN4O2S
Molecular Weight454.98 g/mol
Exact Mass454.12
IUPAC Name1-(5-chloronaphthalen-1-yl)sulfonyl-2-methyl-4-[(3R)-3-methylpiperazin-1-yl]benzimidazole
SMILESCc1nc2c(N3CCN[C@H](C)C3)cccc2n1S(=O)(=O)c1cccc2c(Cl)cccc12
InChIInChI=1S/C23H23ClN4O2S/c1-15-14-27(13-12-25-15)20-9-5-10-21-23(20)26-16(2)28(21)31(29,30)22-11-4-6-17-18(22)7-3-8-19(17)24/h3-11,15,25H,12-14H2,1-2H3/t15-/m1/s1
InChIKeyFXAZNEDJZDDEAP-OAHLLOKOSA-N
XLogP4.19
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.98
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(5-chloronaphthalen-1-yl)sulfonyl-2-methyl-4-[(3R)-3-methylpiperazin-1-yl]benzimidazole?
The IUPAC name of 1-(5-chloronaphthalen-1-yl)sulfonyl-2-methyl-4-[(3R)-3-methylpiperazin-1-yl]benzimidazole (CID 46206656) is 1-(5-chloronaphthalen-1-yl)sulfonyl-2-methyl-4-[(3R)-3-methylpiperazin-1-yl]benzimidazole.
What is the SMILES notation for 1-(5-chloronaphthalen-1-yl)sulfonyl-2-methyl-4-[(3R)-3-methylpiperazin-1-yl]benzimidazole?
The canonical SMILES for 1-(5-chloronaphthalen-1-yl)sulfonyl-2-methyl-4-[(3R)-3-methylpiperazin-1-yl]benzimidazole is Cc1nc2c(N3CCN[C@H](C)C3)cccc2n1S(=O)(=O)c1cccc2c(Cl)cccc12.
What is the InChIKey of 1-(5-chloronaphthalen-1-yl)sulfonyl-2-methyl-4-[(3R)-3-methylpiperazin-1-yl]benzimidazole?
The InChIKey is FXAZNEDJZDDEAP-OAHLLOKOSA-N. The full InChI is InChI=1S/C23H23ClN4O2S/c1-15-14-27(13-12-25-15)20-9-5-10-21-23(20)26-16(2)28(21)31(29,30)22-11-4-6-17-18(22)7-3-8-19(17)24/h3-11,15,25H,12-14H2,1-2H3/t15-/m1/s1.
What are the key properties of 1-(5-chloronaphthalen-1-yl)sulfonyl-2-methyl-4-[(3R)-3-methylpiperazin-1-yl]benzimidazole?
1-(5-chloronaphthalen-1-yl)sulfonyl-2-methyl-4-[(3R)-3-methylpiperazin-1-yl]benzimidazole has a molecular weight of 454.98 g/mol, XLogP of 4.19, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloronaphthalen-1-yl)sulfonyl-2-methyl-4-[(3R)-3-methylpiperazin-1-yl]benzimidazole is sourced from PubChem (CID 46206656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).