3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-(4-chloro-2,5-dimethoxyphenyl)benzamide

C26H28ClN3O5S — CID 43925690

IUPAC3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-(4-chloro-2,5-dimethoxyphenyl)benzamide
SMILESCOc1cc(NC(=O)c2cccc(CN3CCN(S(=O)(=O)c4ccccc4)CC3)c2)c(OC)cc1Cl
InChIInChI=1S/C26H28ClN3O5S/c1-34-24-17-23(25(35-2)16-22(24)27)28-26(31)20-8-6-7-19(15-20)18-29-11-13-30(14-12-29)36(32,33)21-9-4-3-5-10-21/h3-10,15-17H,11-14,18H2,1-2H3,(H,28,31)
InChIKeyCXXCCUPWEDVOAS-UHFFFAOYSA-N
MW530.05 g/mol
LogP4.12
Rot. Bonds8

About 3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-(4-chloro-2,5-dimethoxyphenyl)benzamide

3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-(4-chloro-2,5-dimethoxyphenyl)benzamide (PubChem CID 43925690) has the molecular formula C26H28ClN3O5S and a molecular weight of 530.05 g/mol. Its IUPAC name is 3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-(4-chloro-2,5-dimethoxyphenyl)benzamide.

Molecular Properties

Compound Name3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-(4-chloro-2,5-dimethoxyphenyl)benzamide
PubChem CID43925690
Molecular FormulaC26H28ClN3O5S
Molecular Weight530.05 g/mol
Exact Mass529.14
IUPAC Name3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-(4-chloro-2,5-dimethoxyphenyl)benzamide
SMILESCOc1cc(NC(=O)c2cccc(CN3CCN(S(=O)(=O)c4ccccc4)CC3)c2)c(OC)cc1Cl
InChIInChI=1S/C26H28ClN3O5S/c1-34-24-17-23(25(35-2)16-22(24)27)28-26(31)20-8-6-7-19(15-20)18-29-11-13-30(14-12-29)36(32,33)21-9-4-3-5-10-21/h3-10,15-17H,11-14,18H2,1-2H3,(H,28,31)
InChIKeyCXXCCUPWEDVOAS-UHFFFAOYSA-N
XLogP4.12
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.05
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-chloro-2,5-dimethoxyphenyl)-3-piperidin-1-ylsulfonylbenzamide
CID 26620585
3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-(2-phenoxyphenyl)benzamide
CID 38099477
N-(5-chloro-2-methoxyphenyl)-3-[(4-ethylsulfonylpiperazin-1-yl)methyl]benzamide
CID 43921508
3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-(3,4-dichlorophenyl)benzamide
CID 38096110
N-(4-acetamidophenyl)-3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]benzamide
CID 43924269
3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-(3,4-dimethylphenyl)benzamide
CID 43919286
N-(2-acetylphenyl)-3-(4-benzylpiperazin-1-yl)sulfonylbenzamide
CID 42993180
N-(2-methoxyphenyl)-3-[(4-methylsulfonylpiperazin-1-yl)methyl]benzamide
CID 43920263
3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-(2,4-difluorophenyl)benzamide
CID 43923148
3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-(2,4,6-trimethylphenyl)benzamide
CID 43923749
N-[2-(azepane-1-carbonyl)phenyl]-3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]benzamide
CID 43925510
N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)-3-(morpholin-4-ylmethyl)benzamide
CID 38019961

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-(4-chloro-2,5-dimethoxyphenyl)benzamide?
The IUPAC name of 3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-(4-chloro-2,5-dimethoxyphenyl)benzamide (CID 43925690) is 3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-(4-chloro-2,5-dimethoxyphenyl)benzamide.
What is the SMILES notation for 3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-(4-chloro-2,5-dimethoxyphenyl)benzamide?
The canonical SMILES for 3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-(4-chloro-2,5-dimethoxyphenyl)benzamide is COc1cc(NC(=O)c2cccc(CN3CCN(S(=O)(=O)c4ccccc4)CC3)c2)c(OC)cc1Cl.
What is the InChIKey of 3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-(4-chloro-2,5-dimethoxyphenyl)benzamide?
The InChIKey is CXXCCUPWEDVOAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClN3O5S/c1-34-24-17-23(25(35-2)16-22(24)27)28-26(31)20-8-6-7-19(15-20)18-29-11-13-30(14-12-29)36(32,33)21-9-4-3-5-10-21/h3-10,15-17H,11-14,18H2,1-2H3,(H,28,31).
What are the key properties of 3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-(4-chloro-2,5-dimethoxyphenyl)benzamide?
3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-(4-chloro-2,5-dimethoxyphenyl)benzamide has a molecular weight of 530.05 g/mol, XLogP of 4.12, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-(4-chloro-2,5-dimethoxyphenyl)benzamide is sourced from PubChem (CID 43925690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).