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)

C34H39Cl2F6N7O10S2 — CID 175806909

IUPAC1-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)
SMILESCN(c1ccc(C(=O)NCCNCCN)cc1C(=O)Nc1ccc(S(=O)(=O)N2CCN(c3cc(Cl)cc(Cl)c3)CC2)cc1)S(C)(=O)=O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C30H37Cl2N7O6S2.2C2HF3O2/c1-37(46(2,42)43)28-8-3-21(29(40)35-12-11-34-10-9-33)17-27(28)30(41)36-24-4-6-26(7-5-24)47(44,45)39-15-13-38(14-16-39)25-19-22(31)18-23(32)20-25;2*3-2(4,5)1(6)7/h3-8,17-20,34H,9-16,33H2,1-2H3,(H,35,40)(H,36,41);2*(H,6,7)
InChIKeyCAEUMRJPTXVDQW-UHFFFAOYSA-N
MW954.75 g/mol
LogP3.70
Rot. Bonds13

About 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)

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) (PubChem CID 175806909) has the molecular formula C34H39Cl2F6N7O10S2 and a molecular weight of 954.75 g/mol. Its IUPAC name is 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).

Molecular Properties

Compound Name1-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)
PubChem CID175806909
Molecular FormulaC34H39Cl2F6N7O10S2
Molecular Weight954.75 g/mol
Exact Mass953.15
IUPAC Name1-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)
SMILESCN(c1ccc(C(=O)NCCNCCN)cc1C(=O)Nc1ccc(S(=O)(=O)N2CCN(c3cc(Cl)cc(Cl)c3)CC2)cc1)S(C)(=O)=O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C30H37Cl2N7O6S2.2C2HF3O2/c1-37(46(2,42)43)28-8-3-21(29(40)35-12-11-34-10-9-33)17-27(28)30(41)36-24-4-6-26(7-5-24)47(44,45)39-15-13-38(14-16-39)25-19-22(31)18-23(32)20-25;2*3-2(4,5)1(6)7/h3-8,17-20,34H,9-16,33H2,1-2H3,(H,35,40)(H,36,41);2*(H,6,7)
InChIKeyCAEUMRJPTXVDQW-UHFFFAOYSA-N
XLogP3.70
TPSA248.85 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500954.75
LogP ≤ 53.70
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 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) with MolForge

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Related Compounds

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
N-[4-[4-(2,6-dimethyl-4-pyridinyl)piperazin-1-yl]sulfonylphenyl]-2-[methyl(methylsulfonyl)amino]benzamide
CID 172857480
N-[4-[4-(3,5-dichlorophenyl)-4-hydroxypiperidin-1-yl]sulfonylphenyl]-2-[methyl(methylsulfonyl)amino]benzamide
CID 172830311
N-[4-[4-(4-hydroxyphenyl)piperazin-1-yl]sulfonylphenyl]-2-[methyl(methylsulfonyl)amino]benzamide
CID 172831988
4-(chloromethyl)-N-[4-[4-[3-chloro-5-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylphenyl]benzamide
CID 169172477
N-[4-[4-[3,5-dichloro-4-(2-trimethylsilylethoxymethoxy)phenyl]piperazin-1-yl]sulfonylphenyl]-2-[methyl(methylsulfonyl)amino]benzamide
CID 172800538
N-[4-(azepan-1-ylsulfonyl)phenyl]-2-[methyl(methylsulfonyl)amino]benzamide
CID 1007928
5-[[3-(aminomethyl)azetidin-1-yl]methyl]-N-[4-(4-butylpiperazin-1-yl)sulfonylphenyl]-2-[methyl(methylsulfonyl)amino]benzamide
CID 175806747
4-(azepan-1-ylsulfonyl)-N-[2-[(4-chlorobenzoyl)amino]ethyl]benzamide
CID 34991413
3-methyl-4-[methyl(methylsulfonyl)amino]-N-(4-pyrrolidin-1-ylphenyl)benzamide
CID 100507663
4-chloro-N-[2-[4-(4-chlorophenyl)piperazin-1-yl]sulfonylethyl]benzamide
CID 41349917

Frequently Asked Questions

What is the IUPAC name of 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)?
The IUPAC name of 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) is 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).
What is the SMILES notation for 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)?
The canonical SMILES for 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) is CN(c1ccc(C(=O)NCCNCCN)cc1C(=O)Nc1ccc(S(=O)(=O)N2CCN(c3cc(Cl)cc(Cl)c3)CC2)cc1)S(C)(=O)=O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 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)?
The InChIKey is CAEUMRJPTXVDQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37Cl2N7O6S2.2C2HF3O2/c1-37(46(2,42)43)28-8-3-21(29(40)35-12-11-34-10-9-33)17-27(28)30(41)36-24-4-6-26(7-5-24)47(44,45)39-15-13-38(14-16-39)25-19-22(31)18-23(32)20-25;2*3-2(4,5)1(6)7/h3-8,17-20,34H,9-16,33H2,1-2H3,(H,35,40)(H,36,41);2*(H,6,7).
What are the key properties of 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)?
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) has a molecular weight of 954.75 g/mol, XLogP of 3.70, 13 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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) is sourced from PubChem (CID 175806909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).