N-[(2-chlorophenyl)methyl]-3-[(3-methylphenyl)sulfonylamino]-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid

C27H28ClF3N4O5S — CID 146059356

IUPACN-[(2-chlorophenyl)methyl]-3-[(3-methylphenyl)sulfonylamino]-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid
SMILESCc1cccc(S(=O)(=O)Nc2cc(C(=O)NCc3ccccc3Cl)ccc2N2CCNCC2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H27ClN4O3S.C2HF3O2/c1-18-5-4-7-21(15-18)34(32,33)29-23-16-19(9-10-24(23)30-13-11-27-12-14-30)25(31)28-17-20-6-2-3-8-22(20)26;3-2(4,5)1(6)7/h2-10,15-16,27,29H,11-14,17H2,1H3,(H,28,31);(H,6,7)
InChIKeyOQBKCTVJDQMDDR-UHFFFAOYSA-N
MW613.06 g/mol
LogP4.42
Rot. Bonds7

About N-[(2-chlorophenyl)methyl]-3-[(3-methylphenyl)sulfonylamino]-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid

N-[(2-chlorophenyl)methyl]-3-[(3-methylphenyl)sulfonylamino]-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid (PubChem CID 146059356) has the molecular formula C27H28ClF3N4O5S and a molecular weight of 613.06 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-3-[(3-methylphenyl)sulfonylamino]-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[(2-chlorophenyl)methyl]-3-[(3-methylphenyl)sulfonylamino]-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid
PubChem CID146059356
Molecular FormulaC27H28ClF3N4O5S
Molecular Weight613.06 g/mol
Exact Mass612.14
IUPAC NameN-[(2-chlorophenyl)methyl]-3-[(3-methylphenyl)sulfonylamino]-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid
SMILESCc1cccc(S(=O)(=O)Nc2cc(C(=O)NCc3ccccc3Cl)ccc2N2CCNCC2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H27ClN4O3S.C2HF3O2/c1-18-5-4-7-21(15-18)34(32,33)29-23-16-19(9-10-24(23)30-13-11-27-12-14-30)25(31)28-17-20-6-2-3-8-22(20)26;3-2(4,5)1(6)7/h2-10,15-16,27,29H,11-14,17H2,1H3,(H,28,31);(H,6,7)
InChIKeyOQBKCTVJDQMDDR-UHFFFAOYSA-N
XLogP4.42
TPSA127.84 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500613.06
LogP ≤ 54.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(3-fluorophenyl)methyl]-3-[(3-methylphenyl)sulfonylamino]-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid
CID 146059528
4-[4-(2-chlorophenyl)piperazin-1-yl]-3-[(3-methylphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146054006
N-benzyl-3-[(4-methylphenyl)sulfonylamino]-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid
CID 146059297
3-[(3-methylphenyl)sulfonylamino]-N-(oxolan-2-ylmethyl)-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid
CID 146059230
3-[(3-chloro-4-methylphenyl)sulfonylamino]-N-ethyl-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid
CID 146059408
3-[(3-chloro-4-methylphenyl)sulfonylamino]-4-piperazin-1-yl-N-propylbenzamide;2,2,2-trifluoroacetic acid
CID 146059433
3-[(3-chloro-4-methylphenyl)sulfonylamino]-N-(2-methylpropyl)-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid
CID 146059482
N-[(2-chlorophenyl)methyl]-4-piperazin-1-yl-3-(thiophen-2-ylsulfonylamino)benzamide
CID 46333657
3-[(4-chlorophenyl)sulfonylamino]-4-piperazin-1-yl-N-propylbenzamide;2,2,2-trifluoroacetic acid
CID 146059410
N-benzyl-3-[(4-ethoxyphenyl)sulfonylamino]-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid
CID 146059306
N-[(2-fluorophenyl)methyl]-4-piperazin-1-yl-3-(thiophen-2-ylsulfonylamino)benzamide;2,2,2-trifluoroacetic acid
CID 146059504
3-[(3-methylphenyl)sulfonylamino]-4-morpholin-4-ylbenzoic acid;2,2,2-trifluoroacetic acid
CID 146074114

Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorophenyl)methyl]-3-[(3-methylphenyl)sulfonylamino]-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[(2-chlorophenyl)methyl]-3-[(3-methylphenyl)sulfonylamino]-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid (CID 146059356) is N-[(2-chlorophenyl)methyl]-3-[(3-methylphenyl)sulfonylamino]-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[(2-chlorophenyl)methyl]-3-[(3-methylphenyl)sulfonylamino]-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[(2-chlorophenyl)methyl]-3-[(3-methylphenyl)sulfonylamino]-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid is Cc1cccc(S(=O)(=O)Nc2cc(C(=O)NCc3ccccc3Cl)ccc2N2CCNCC2)c1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[(2-chlorophenyl)methyl]-3-[(3-methylphenyl)sulfonylamino]-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid?
The InChIKey is OQBKCTVJDQMDDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN4O3S.C2HF3O2/c1-18-5-4-7-21(15-18)34(32,33)29-23-16-19(9-10-24(23)30-13-11-27-12-14-30)25(31)28-17-20-6-2-3-8-22(20)26;3-2(4,5)1(6)7/h2-10,15-16,27,29H,11-14,17H2,1H3,(H,28,31);(H,6,7).
What are the key properties of N-[(2-chlorophenyl)methyl]-3-[(3-methylphenyl)sulfonylamino]-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid?
N-[(2-chlorophenyl)methyl]-3-[(3-methylphenyl)sulfonylamino]-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid has a molecular weight of 613.06 g/mol, XLogP of 4.42, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chlorophenyl)methyl]-3-[(3-methylphenyl)sulfonylamino]-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146059356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).