N-(3,4-dimethylphenyl)-4-methoxy-3-(4-methylpiperazin-1-yl)sulfonylbenzamide

C21H27N3O4S — CID 99966830

IUPACN-(3,4-dimethylphenyl)-4-methoxy-3-(4-methylpiperazin-1-yl)sulfonylbenzamide
SMILESCOc1ccc(C(=O)Nc2ccc(C)c(C)c2)cc1S(=O)(=O)N1CCN(C)CC1
InChIInChI=1S/C21H27N3O4S/c1-15-5-7-18(13-16(15)2)22-21(25)17-6-8-19(28-4)20(14-17)29(26,27)24-11-9-23(3)10-12-24/h5-8,13-14H,9-12H2,1-4H3,(H,22,25)
InChIKeyOZAZCKYBQMOSKD-UHFFFAOYSA-N
MW417.53 g/mol
LogP2.50
Rot. Bonds5

About N-(3,4-dimethylphenyl)-4-methoxy-3-(4-methylpiperazin-1-yl)sulfonylbenzamide

N-(3,4-dimethylphenyl)-4-methoxy-3-(4-methylpiperazin-1-yl)sulfonylbenzamide (PubChem CID 99966830) has the molecular formula C21H27N3O4S and a molecular weight of 417.53 g/mol. Its IUPAC name is N-(3,4-dimethylphenyl)-4-methoxy-3-(4-methylpiperazin-1-yl)sulfonylbenzamide.

Molecular Properties

Compound NameN-(3,4-dimethylphenyl)-4-methoxy-3-(4-methylpiperazin-1-yl)sulfonylbenzamide
PubChem CID99966830
Molecular FormulaC21H27N3O4S
Molecular Weight417.53 g/mol
Exact Mass417.17
IUPAC NameN-(3,4-dimethylphenyl)-4-methoxy-3-(4-methylpiperazin-1-yl)sulfonylbenzamide
SMILESCOc1ccc(C(=O)Nc2ccc(C)c(C)c2)cc1S(=O)(=O)N1CCN(C)CC1
InChIInChI=1S/C21H27N3O4S/c1-15-5-7-18(13-16(15)2)22-21(25)17-6-8-19(28-4)20(14-17)29(26,27)24-11-9-23(3)10-12-24/h5-8,13-14H,9-12H2,1-4H3,(H,22,25)
InChIKeyOZAZCKYBQMOSKD-UHFFFAOYSA-N
XLogP2.50
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.53
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-methoxy-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 99968232
N-(3-chloro-4-methylphenyl)-4-methoxy-3-pyrrolidin-1-ylsulfonylbenzamide
CID 2665878
4-methoxy-3-methyl-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]benzamide
CID 99968279
N-(4-iodophenyl)-4-methoxy-3-pyrrolidin-1-ylsulfonylbenzamide
CID 1310055
N-(4-iodophenyl)-4-methoxy-3-piperidin-1-ylsulfonylbenzamide
CID 18892179
3,4-dimethoxy-N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)benzamide
CID 26174301
4-methoxy-N-(4-methylphenyl)-3-morpholin-4-ylsulfonylbenzamide
CID 2664930
N-[3-methoxy-4-(4-methylpiperazin-1-yl)sulfonylphenyl]benzamide
CID 13458385
N-(4-acetylphenyl)-3-(azepan-1-ylsulfonyl)-4-methoxybenzamide
CID 17434438
N-(3-chloro-4-methoxyphenyl)-4-methoxy-3-morpholin-4-ylsulfonylbenzamide
CID 18892295
N-(3-chloro-4-fluorophenyl)-4-methyl-3-(4-methylpiperazin-1-yl)sulfonylbenzamide
CID 99968694
N-(3-chloro-4-fluorophenyl)-4-methoxy-3-pyrrolidin-1-ylsulfonylbenzamide
CID 2083342

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethylphenyl)-4-methoxy-3-(4-methylpiperazin-1-yl)sulfonylbenzamide?
The IUPAC name of N-(3,4-dimethylphenyl)-4-methoxy-3-(4-methylpiperazin-1-yl)sulfonylbenzamide (CID 99966830) is N-(3,4-dimethylphenyl)-4-methoxy-3-(4-methylpiperazin-1-yl)sulfonylbenzamide.
What is the SMILES notation for N-(3,4-dimethylphenyl)-4-methoxy-3-(4-methylpiperazin-1-yl)sulfonylbenzamide?
The canonical SMILES for N-(3,4-dimethylphenyl)-4-methoxy-3-(4-methylpiperazin-1-yl)sulfonylbenzamide is COc1ccc(C(=O)Nc2ccc(C)c(C)c2)cc1S(=O)(=O)N1CCN(C)CC1.
What is the InChIKey of N-(3,4-dimethylphenyl)-4-methoxy-3-(4-methylpiperazin-1-yl)sulfonylbenzamide?
The InChIKey is OZAZCKYBQMOSKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O4S/c1-15-5-7-18(13-16(15)2)22-21(25)17-6-8-19(28-4)20(14-17)29(26,27)24-11-9-23(3)10-12-24/h5-8,13-14H,9-12H2,1-4H3,(H,22,25).
What are the key properties of N-(3,4-dimethylphenyl)-4-methoxy-3-(4-methylpiperazin-1-yl)sulfonylbenzamide?
N-(3,4-dimethylphenyl)-4-methoxy-3-(4-methylpiperazin-1-yl)sulfonylbenzamide has a molecular weight of 417.53 g/mol, XLogP of 2.50, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethylphenyl)-4-methoxy-3-(4-methylpiperazin-1-yl)sulfonylbenzamide is sourced from PubChem (CID 99966830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).