N-[4-[4-(2,6-dimethyl-4-pyridinyl)piperazin-1-yl]sulfonylphenyl]-2-[methyl(methylsulfonyl)amino]benzamide

C26H31N5O5S2 — CID 172857480

IUPACN-[4-[4-(2,6-dimethyl-4-pyridinyl)piperazin-1-yl]sulfonylphenyl]-2-[methyl(methylsulfonyl)amino]benzamide
SMILESCc1cc(N2CCN(S(=O)(=O)c3ccc(NC(=O)c4ccccc4N(C)S(C)(=O)=O)cc3)CC2)cc(C)n1
InChIInChI=1S/C26H31N5O5S2/c1-19-17-22(18-20(2)27-19)30-13-15-31(16-14-30)38(35,36)23-11-9-21(10-12-23)28-26(32)24-7-5-6-8-25(24)29(3)37(4,33)34/h5-12,17-18H,13-16H2,1-4H3,(H,28,32)
InChIKeyYXEWQNXQCPVFOG-UHFFFAOYSA-N
MW557.70 g/mol
LogP2.86
Rot. Bonds7

About N-[4-[4-(2,6-dimethyl-4-pyridinyl)piperazin-1-yl]sulfonylphenyl]-2-[methyl(methylsulfonyl)amino]benzamide

N-[4-[4-(2,6-dimethyl-4-pyridinyl)piperazin-1-yl]sulfonylphenyl]-2-[methyl(methylsulfonyl)amino]benzamide (PubChem CID 172857480) has the molecular formula C26H31N5O5S2 and a molecular weight of 557.70 g/mol. Its IUPAC name is N-[4-[4-(2,6-dimethyl-4-pyridinyl)piperazin-1-yl]sulfonylphenyl]-2-[methyl(methylsulfonyl)amino]benzamide.

Molecular Properties

Compound NameN-[4-[4-(2,6-dimethyl-4-pyridinyl)piperazin-1-yl]sulfonylphenyl]-2-[methyl(methylsulfonyl)amino]benzamide
PubChem CID172857480
Molecular FormulaC26H31N5O5S2
Molecular Weight557.70 g/mol
Exact Mass557.18
IUPAC NameN-[4-[4-(2,6-dimethyl-4-pyridinyl)piperazin-1-yl]sulfonylphenyl]-2-[methyl(methylsulfonyl)amino]benzamide
SMILESCc1cc(N2CCN(S(=O)(=O)c3ccc(NC(=O)c4ccccc4N(C)S(C)(=O)=O)cc3)CC2)cc(C)n1
InChIInChI=1S/C26H31N5O5S2/c1-19-17-22(18-20(2)27-19)30-13-15-31(16-14-30)38(35,36)23-11-9-21(10-12-23)28-26(32)24-7-5-6-8-25(24)29(3)37(4,33)34/h5-12,17-18H,13-16H2,1-4H3,(H,28,32)
InChIKeyYXEWQNXQCPVFOG-UHFFFAOYSA-N
XLogP2.86
TPSA119.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.70
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[4-[4-(4-hydroxyphenyl)piperazin-1-yl]sulfonylphenyl]-2-[methyl(methylsulfonyl)amino]benzamide
CID 172831988
N-[4-(azepan-1-ylsulfonyl)phenyl]-2-[methyl(methylsulfonyl)amino]benzamide
CID 1007928
N-[4-[4-[3,5-dichloro-4-(2-trimethylsilylethoxymethoxy)phenyl]piperazin-1-yl]sulfonylphenyl]-2-[methyl(methylsulfonyl)amino]benzamide
CID 172800538
N-[4-[4-(3,5-dichlorophenyl)-4-hydroxypiperidin-1-yl]sulfonylphenyl]-2-[methyl(methylsulfonyl)amino]benzamide
CID 172830311
5-(3-aminoprop-1-ynyl)-N-[4-[4-(3,5-dichlorophenyl)piperazin-1-yl]sulfonylphenyl]-2-[methyl(methylsulfonyl)amino]benzamide
CID 172726293
2-chloro-N-(4-methylphenyl)-5-(4-phenylpiperazin-1-yl)sulfonylbenzamide
CID 4857710
N-[4-(azepan-1-ylsulfonyl)phenyl]-2-methylbenzamide
CID 1010223
1-N-[2-(2-aminoethylamino)ethyl]-3-N-[4-[4-(3,5-dichlorophenyl)piperazin-1-yl]sulfonylphenyl]-4-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide;bis(2,2,2-trifluoroacetic acid)
CID 175806909
tert-butyl N-[2-[2-[[3-[[4-[4-(3,5-dichlorophenyl)piperazin-1-yl]sulfonylphenyl]carbamoyl]-4-[methyl(methylsulfonyl)amino]phenyl]methylamino]-2-oxoethoxy]ethyl]carbamate
CID 172748339
2-phenyl-N-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylphenyl]benzamide
CID 172720889
2-chloro-5-(4-phenylpiperazin-1-yl)sulfonyl-N-pyridin-4-ylbenzamide
CID 24687022
N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]naphthalene-1-carboxamide
CID 1048483

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(2,6-dimethyl-4-pyridinyl)piperazin-1-yl]sulfonylphenyl]-2-[methyl(methylsulfonyl)amino]benzamide?
The IUPAC name of N-[4-[4-(2,6-dimethyl-4-pyridinyl)piperazin-1-yl]sulfonylphenyl]-2-[methyl(methylsulfonyl)amino]benzamide (CID 172857480) is N-[4-[4-(2,6-dimethyl-4-pyridinyl)piperazin-1-yl]sulfonylphenyl]-2-[methyl(methylsulfonyl)amino]benzamide.
What is the SMILES notation for N-[4-[4-(2,6-dimethyl-4-pyridinyl)piperazin-1-yl]sulfonylphenyl]-2-[methyl(methylsulfonyl)amino]benzamide?
The canonical SMILES for N-[4-[4-(2,6-dimethyl-4-pyridinyl)piperazin-1-yl]sulfonylphenyl]-2-[methyl(methylsulfonyl)amino]benzamide is Cc1cc(N2CCN(S(=O)(=O)c3ccc(NC(=O)c4ccccc4N(C)S(C)(=O)=O)cc3)CC2)cc(C)n1.
What is the InChIKey of N-[4-[4-(2,6-dimethyl-4-pyridinyl)piperazin-1-yl]sulfonylphenyl]-2-[methyl(methylsulfonyl)amino]benzamide?
The InChIKey is YXEWQNXQCPVFOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O5S2/c1-19-17-22(18-20(2)27-19)30-13-15-31(16-14-30)38(35,36)23-11-9-21(10-12-23)28-26(32)24-7-5-6-8-25(24)29(3)37(4,33)34/h5-12,17-18H,13-16H2,1-4H3,(H,28,32).
What are the key properties of N-[4-[4-(2,6-dimethyl-4-pyridinyl)piperazin-1-yl]sulfonylphenyl]-2-[methyl(methylsulfonyl)amino]benzamide?
N-[4-[4-(2,6-dimethyl-4-pyridinyl)piperazin-1-yl]sulfonylphenyl]-2-[methyl(methylsulfonyl)amino]benzamide has a molecular weight of 557.70 g/mol, XLogP of 2.86, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(2,6-dimethyl-4-pyridinyl)piperazin-1-yl]sulfonylphenyl]-2-[methyl(methylsulfonyl)amino]benzamide is sourced from PubChem (CID 172857480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).