4-chloro-3-(4-methylpiperazin-1-yl)sulfonyl-N-(3-methylsulfanylphenyl)benzamide

C19H22ClN3O3S2 — CID 99969227

IUPAC4-chloro-3-(4-methylpiperazin-1-yl)sulfonyl-N-(3-methylsulfanylphenyl)benzamide
SMILESCSc1cccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCN(C)CC3)c2)c1
InChIInChI=1S/C19H22ClN3O3S2/c1-22-8-10-23(11-9-22)28(25,26)18-12-14(6-7-17(18)20)19(24)21-15-4-3-5-16(13-15)27-2/h3-7,12-13H,8-11H2,1-2H3,(H,21,24)
InChIKeyVNXDSANVALUETF-UHFFFAOYSA-N
MW439.99 g/mol
LogP3.25
Rot. Bonds5

About 4-chloro-3-(4-methylpiperazin-1-yl)sulfonyl-N-(3-methylsulfanylphenyl)benzamide

4-chloro-3-(4-methylpiperazin-1-yl)sulfonyl-N-(3-methylsulfanylphenyl)benzamide (PubChem CID 99969227) has the molecular formula C19H22ClN3O3S2 and a molecular weight of 439.99 g/mol. Its IUPAC name is 4-chloro-3-(4-methylpiperazin-1-yl)sulfonyl-N-(3-methylsulfanylphenyl)benzamide.

Molecular Properties

Compound Name4-chloro-3-(4-methylpiperazin-1-yl)sulfonyl-N-(3-methylsulfanylphenyl)benzamide
PubChem CID99969227
Molecular FormulaC19H22ClN3O3S2
Molecular Weight439.99 g/mol
Exact Mass439.08
IUPAC Name4-chloro-3-(4-methylpiperazin-1-yl)sulfonyl-N-(3-methylsulfanylphenyl)benzamide
SMILESCSc1cccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCN(C)CC3)c2)c1
InChIInChI=1S/C19H22ClN3O3S2/c1-22-8-10-23(11-9-22)28(25,26)18-12-14(6-7-17(18)20)19(24)21-15-4-3-5-16(13-15)27-2/h3-7,12-13H,8-11H2,1-2H3,(H,21,24)
InChIKeyVNXDSANVALUETF-UHFFFAOYSA-N
XLogP3.25
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.99
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 26725964
4-chloro-3-(diethylsulfamoyl)-N-(3-methylsulfanylphenyl)benzamide
CID 2665643
4-chloro-N-[4-(4-methylpiperazin-1-yl)phenyl]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 30857697
4-chloro-N-(3-methylphenyl)-3-morpholin-4-ylsulfonylbenzamide
CID 1379071
4-chloro-3-(4-methylpiperazin-1-yl)sulfonylbenzamide
CID 56919777
N-(3-chloro-4-fluorophenyl)-4-methyl-3-(4-methylpiperazin-1-yl)sulfonylbenzamide
CID 99968694
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CID 29331286
4-chloro-3-(4-methylpiperazin-1-yl)sulfonyl-N-propylbenzamide
CID 70702635
4-chloro-3-(4-methylpiperazin-1-yl)sulfonyl-N-(1-phenylethyl)benzamide
CID 132666739
4-chloro-N-(4-fluorophenyl)-3-pyrrolidin-1-ylsulfonylbenzamide
CID 2704875
N-(4-acetamidophenyl)-4-chloro-3-piperidin-1-ylsulfonylbenzamide
CID 2583012
4-chloro-N-(3,5-dimethylphenyl)-3-pyrrolidin-1-ylsulfonylbenzamide
CID 2710139

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-(4-methylpiperazin-1-yl)sulfonyl-N-(3-methylsulfanylphenyl)benzamide?
The IUPAC name of 4-chloro-3-(4-methylpiperazin-1-yl)sulfonyl-N-(3-methylsulfanylphenyl)benzamide (CID 99969227) is 4-chloro-3-(4-methylpiperazin-1-yl)sulfonyl-N-(3-methylsulfanylphenyl)benzamide.
What is the SMILES notation for 4-chloro-3-(4-methylpiperazin-1-yl)sulfonyl-N-(3-methylsulfanylphenyl)benzamide?
The canonical SMILES for 4-chloro-3-(4-methylpiperazin-1-yl)sulfonyl-N-(3-methylsulfanylphenyl)benzamide is CSc1cccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCN(C)CC3)c2)c1.
What is the InChIKey of 4-chloro-3-(4-methylpiperazin-1-yl)sulfonyl-N-(3-methylsulfanylphenyl)benzamide?
The InChIKey is VNXDSANVALUETF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClN3O3S2/c1-22-8-10-23(11-9-22)28(25,26)18-12-14(6-7-17(18)20)19(24)21-15-4-3-5-16(13-15)27-2/h3-7,12-13H,8-11H2,1-2H3,(H,21,24).
What are the key properties of 4-chloro-3-(4-methylpiperazin-1-yl)sulfonyl-N-(3-methylsulfanylphenyl)benzamide?
4-chloro-3-(4-methylpiperazin-1-yl)sulfonyl-N-(3-methylsulfanylphenyl)benzamide has a molecular weight of 439.99 g/mol, XLogP of 3.25, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-(4-methylpiperazin-1-yl)sulfonyl-N-(3-methylsulfanylphenyl)benzamide is sourced from PubChem (CID 99969227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).