N-[4-[4-[3,5-dichloro-4-(2-trimethylsilylethoxymethoxy)phenyl]piperazin-1-yl]sulfonylphenyl]-2-[methyl(methylsulfonyl)amino]benzamide

C31H40Cl2N4O7S2Si — CID 172800538

IUPACN-[4-[4-[3,5-dichloro-4-(2-trimethylsilylethoxymethoxy)phenyl]piperazin-1-yl]sulfonylphenyl]-2-[methyl(methylsulfonyl)amino]benzamide
SMILESCN(c1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CCN(c3cc(Cl)c(OCOCC[Si](C)(C)C)c(Cl)c3)CC2)cc1)S(C)(=O)=O
InChIInChI=1S/C31H40Cl2N4O7S2Si/c1-35(45(2,39)40)29-9-7-6-8-26(29)31(38)34-23-10-12-25(13-11-23)46(41,42)37-16-14-36(15-17-37)24-20-27(32)30(28(33)21-24)44-22-43-18-19-47(3,4)5/h6-13,20-21H,14-19,22H2,1-5H3,(H,34,38)
InChIKeyQUKRRJUVBHAJPY-UHFFFAOYSA-N
MW743.81 g/mol
LogP5.84
Rot. Bonds13

About N-[4-[4-[3,5-dichloro-4-(2-trimethylsilylethoxymethoxy)phenyl]piperazin-1-yl]sulfonylphenyl]-2-[methyl(methylsulfonyl)amino]benzamide

N-[4-[4-[3,5-dichloro-4-(2-trimethylsilylethoxymethoxy)phenyl]piperazin-1-yl]sulfonylphenyl]-2-[methyl(methylsulfonyl)amino]benzamide (PubChem CID 172800538) has the molecular formula C31H40Cl2N4O7S2Si and a molecular weight of 743.81 g/mol. Its IUPAC name is N-[4-[4-[3,5-dichloro-4-(2-trimethylsilylethoxymethoxy)phenyl]piperazin-1-yl]sulfonylphenyl]-2-[methyl(methylsulfonyl)amino]benzamide.

Molecular Properties

Compound NameN-[4-[4-[3,5-dichloro-4-(2-trimethylsilylethoxymethoxy)phenyl]piperazin-1-yl]sulfonylphenyl]-2-[methyl(methylsulfonyl)amino]benzamide
PubChem CID172800538
Molecular FormulaC31H40Cl2N4O7S2Si
Molecular Weight743.81 g/mol
Exact Mass742.15
IUPAC NameN-[4-[4-[3,5-dichloro-4-(2-trimethylsilylethoxymethoxy)phenyl]piperazin-1-yl]sulfonylphenyl]-2-[methyl(methylsulfonyl)amino]benzamide
SMILESCN(c1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CCN(c3cc(Cl)c(OCOCC[Si](C)(C)C)c(Cl)c3)CC2)cc1)S(C)(=O)=O
InChIInChI=1S/C31H40Cl2N4O7S2Si/c1-35(45(2,39)40)29-9-7-6-8-26(29)31(38)34-23-10-12-25(13-11-23)46(41,42)37-16-14-36(15-17-37)24-20-27(32)30(28(33)21-24)44-22-43-18-19-47(3,4)5/h6-13,20-21H,14-19,22H2,1-5H3,(H,34,38)
InChIKeyQUKRRJUVBHAJPY-UHFFFAOYSA-N
XLogP5.84
TPSA125.56 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500743.81
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-[4-[4-(2,6-dimethyl-4-pyridinyl)piperazin-1-yl]sulfonylphenyl]-2-[methyl(methylsulfonyl)amino]benzamide
CID 172857480
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-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
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
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
2-chloro-N-(4-methylphenyl)-5-(4-phenylpiperazin-1-yl)sulfonylbenzamide
CID 4857710
2-chloro-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonylphenyl]benzamide
CID 17319627
2-(2-ethoxyethoxy)-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]benzamide
CID 17122736
2-[2-(phenylcarbamoyl)-5-[4-(4-propan-2-yloxyphenyl)sulfonylpiperazin-1-yl]phenoxy]acetic acid
CID 134157343
2-chloro-5-(4-phenylpiperazin-1-yl)sulfonyl-N-pyridin-4-ylbenzamide
CID 24687022

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[3,5-dichloro-4-(2-trimethylsilylethoxymethoxy)phenyl]piperazin-1-yl]sulfonylphenyl]-2-[methyl(methylsulfonyl)amino]benzamide?
The IUPAC name of N-[4-[4-[3,5-dichloro-4-(2-trimethylsilylethoxymethoxy)phenyl]piperazin-1-yl]sulfonylphenyl]-2-[methyl(methylsulfonyl)amino]benzamide (CID 172800538) is N-[4-[4-[3,5-dichloro-4-(2-trimethylsilylethoxymethoxy)phenyl]piperazin-1-yl]sulfonylphenyl]-2-[methyl(methylsulfonyl)amino]benzamide.
What is the SMILES notation for N-[4-[4-[3,5-dichloro-4-(2-trimethylsilylethoxymethoxy)phenyl]piperazin-1-yl]sulfonylphenyl]-2-[methyl(methylsulfonyl)amino]benzamide?
The canonical SMILES for N-[4-[4-[3,5-dichloro-4-(2-trimethylsilylethoxymethoxy)phenyl]piperazin-1-yl]sulfonylphenyl]-2-[methyl(methylsulfonyl)amino]benzamide is CN(c1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CCN(c3cc(Cl)c(OCOCC[Si](C)(C)C)c(Cl)c3)CC2)cc1)S(C)(=O)=O.
What is the InChIKey of N-[4-[4-[3,5-dichloro-4-(2-trimethylsilylethoxymethoxy)phenyl]piperazin-1-yl]sulfonylphenyl]-2-[methyl(methylsulfonyl)amino]benzamide?
The InChIKey is QUKRRJUVBHAJPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40Cl2N4O7S2Si/c1-35(45(2,39)40)29-9-7-6-8-26(29)31(38)34-23-10-12-25(13-11-23)46(41,42)37-16-14-36(15-17-37)24-20-27(32)30(28(33)21-24)44-22-43-18-19-47(3,4)5/h6-13,20-21H,14-19,22H2,1-5H3,(H,34,38).
What are the key properties of N-[4-[4-[3,5-dichloro-4-(2-trimethylsilylethoxymethoxy)phenyl]piperazin-1-yl]sulfonylphenyl]-2-[methyl(methylsulfonyl)amino]benzamide?
N-[4-[4-[3,5-dichloro-4-(2-trimethylsilylethoxymethoxy)phenyl]piperazin-1-yl]sulfonylphenyl]-2-[methyl(methylsulfonyl)amino]benzamide has a molecular weight of 743.81 g/mol, XLogP of 5.84, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[3,5-dichloro-4-(2-trimethylsilylethoxymethoxy)phenyl]piperazin-1-yl]sulfonylphenyl]-2-[methyl(methylsulfonyl)amino]benzamide is sourced from PubChem (CID 172800538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).