3-chloro-1-(5-chloro-2-methoxy-4-methylphenyl)sulfonyl-4-[(4-methylpiperazin-1-yl)methyl]indole

C22H25Cl2N3O3S — CID 24967098

IUPAC3-chloro-1-(5-chloro-2-methoxy-4-methylphenyl)sulfonyl-4-[(4-methylpiperazin-1-yl)methyl]indole
SMILESCOc1cc(C)c(Cl)cc1S(=O)(=O)n1cc(Cl)c2c(CN3CCN(C)CC3)cccc21
InChIInChI=1S/C22H25Cl2N3O3S/c1-15-11-20(30-3)21(12-17(15)23)31(28,29)27-14-18(24)22-16(5-4-6-19(22)27)13-26-9-7-25(2)8-10-26/h4-6,11-12,14H,7-10,13H2,1-3H3
InChIKeyKOYWYOBVLQZIPV-UHFFFAOYSA-N
MW482.43 g/mol
LogP4.25
Rot. Bonds5

About 3-chloro-1-(5-chloro-2-methoxy-4-methylphenyl)sulfonyl-4-[(4-methylpiperazin-1-yl)methyl]indole

3-chloro-1-(5-chloro-2-methoxy-4-methylphenyl)sulfonyl-4-[(4-methylpiperazin-1-yl)methyl]indole (PubChem CID 24967098) has the molecular formula C22H25Cl2N3O3S and a molecular weight of 482.43 g/mol. Its IUPAC name is 3-chloro-1-(5-chloro-2-methoxy-4-methylphenyl)sulfonyl-4-[(4-methylpiperazin-1-yl)methyl]indole.

Molecular Properties

Compound Name3-chloro-1-(5-chloro-2-methoxy-4-methylphenyl)sulfonyl-4-[(4-methylpiperazin-1-yl)methyl]indole
PubChem CID24967098
Molecular FormulaC22H25Cl2N3O3S
Molecular Weight482.43 g/mol
Exact Mass481.10
IUPAC Name3-chloro-1-(5-chloro-2-methoxy-4-methylphenyl)sulfonyl-4-[(4-methylpiperazin-1-yl)methyl]indole
SMILESCOc1cc(C)c(Cl)cc1S(=O)(=O)n1cc(Cl)c2c(CN3CCN(C)CC3)cccc21
InChIInChI=1S/C22H25Cl2N3O3S/c1-15-11-20(30-3)21(12-17(15)23)31(28,29)27-14-18(24)22-16(5-4-6-19(22)27)13-26-9-7-25(2)8-10-26/h4-6,11-12,14H,7-10,13H2,1-3H3
InChIKeyKOYWYOBVLQZIPV-UHFFFAOYSA-N
XLogP4.25
TPSA54.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.43
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-bromo-1-(5-chloro-2-methoxy-4-methylphenyl)sulfonyl-4-[(4-methylpiperazin-1-yl)methyl]indole
CID 24966735
1-(2-methoxy-5-methylphenyl)sulfonyl-4-[(2-methoxyphenyl)methyl]piperazine
CID 110399025
1-(3-chlorophenyl)sulfonyl-4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine
CID 8757905
1-(2-bromo-4-methoxyphenyl)sulfonyl-3-[(4-methylpiperazin-1-yl)methyl]indole;hydrochloride
CID 66852737
1-(2,5-dimethoxy-4-methylphenyl)sulfonyl-4-methylpiperazine
CID 6458543
1-(4-chloro-2,5-dimethylphenyl)sulfonyl-4-[(2-methylphenyl)methyl]piperazine
CID 22208096
1-(4-chloro-2,5-dimethylphenyl)sulfonyl-4-[(2-chlorophenyl)methyl]piperazine
CID 22207943
ethane;1-[(2-methoxy-5-methylphenyl)methyl]-4-methylpiperazine
CID 144540102
1-(2-chlorophenyl)sulfonyl-3-(difluoromethyl)-4-(piperazin-1-ylmethyl)indole;ethane
CID 144993589
3-chloro-1-(2,4-difluorophenyl)sulfonyl-5-[(4-methylpiperazin-1-yl)methyl]indole
CID 25024729
1-(2,5-dimethylphenyl)sulfonyl-4-[(2-methoxy-5-methylphenyl)methyl]piperazine
CID 9037096
1-(5-chloro-2-methoxy-4-methylphenyl)sulfonyl-4-(2-ethoxyphenyl)piperazine
CID 2209348

Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-(5-chloro-2-methoxy-4-methylphenyl)sulfonyl-4-[(4-methylpiperazin-1-yl)methyl]indole?
The IUPAC name of 3-chloro-1-(5-chloro-2-methoxy-4-methylphenyl)sulfonyl-4-[(4-methylpiperazin-1-yl)methyl]indole (CID 24967098) is 3-chloro-1-(5-chloro-2-methoxy-4-methylphenyl)sulfonyl-4-[(4-methylpiperazin-1-yl)methyl]indole.
What is the SMILES notation for 3-chloro-1-(5-chloro-2-methoxy-4-methylphenyl)sulfonyl-4-[(4-methylpiperazin-1-yl)methyl]indole?
The canonical SMILES for 3-chloro-1-(5-chloro-2-methoxy-4-methylphenyl)sulfonyl-4-[(4-methylpiperazin-1-yl)methyl]indole is COc1cc(C)c(Cl)cc1S(=O)(=O)n1cc(Cl)c2c(CN3CCN(C)CC3)cccc21.
What is the InChIKey of 3-chloro-1-(5-chloro-2-methoxy-4-methylphenyl)sulfonyl-4-[(4-methylpiperazin-1-yl)methyl]indole?
The InChIKey is KOYWYOBVLQZIPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25Cl2N3O3S/c1-15-11-20(30-3)21(12-17(15)23)31(28,29)27-14-18(24)22-16(5-4-6-19(22)27)13-26-9-7-25(2)8-10-26/h4-6,11-12,14H,7-10,13H2,1-3H3.
What are the key properties of 3-chloro-1-(5-chloro-2-methoxy-4-methylphenyl)sulfonyl-4-[(4-methylpiperazin-1-yl)methyl]indole?
3-chloro-1-(5-chloro-2-methoxy-4-methylphenyl)sulfonyl-4-[(4-methylpiperazin-1-yl)methyl]indole has a molecular weight of 482.43 g/mol, XLogP of 4.25, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-(5-chloro-2-methoxy-4-methylphenyl)sulfonyl-4-[(4-methylpiperazin-1-yl)methyl]indole is sourced from PubChem (CID 24967098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).