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

C23H29F3N4O5S — CID 146059259

IUPAC3-[(2-methylphenyl)sulfonylamino]-4-piperazin-1-yl-N-propan-2-ylbenzamide;2,2,2-trifluoroacetic acid
SMILESCc1ccccc1S(=O)(=O)Nc1cc(C(=O)NC(C)C)ccc1N1CCNCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H28N4O3S.C2HF3O2/c1-15(2)23-21(26)17-8-9-19(25-12-10-22-11-13-25)18(14-17)24-29(27,28)20-7-5-4-6-16(20)3;3-2(4,5)1(6)7/h4-9,14-15,22,24H,10-13H2,1-3H3,(H,23,26);(H,6,7)
InChIKeyQJBLJBXXEIOZJA-UHFFFAOYSA-N
MW530.57 g/mol
LogP2.98
Rot. Bonds6

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

3-[(2-methylphenyl)sulfonylamino]-4-piperazin-1-yl-N-propan-2-ylbenzamide;2,2,2-trifluoroacetic acid (PubChem CID 146059259) has the molecular formula C23H29F3N4O5S and a molecular weight of 530.57 g/mol. Its IUPAC name is 3-[(2-methylphenyl)sulfonylamino]-4-piperazin-1-yl-N-propan-2-ylbenzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[(2-methylphenyl)sulfonylamino]-4-piperazin-1-yl-N-propan-2-ylbenzamide;2,2,2-trifluoroacetic acid
PubChem CID146059259
Molecular FormulaC23H29F3N4O5S
Molecular Weight530.57 g/mol
Exact Mass530.18
IUPAC Name3-[(2-methylphenyl)sulfonylamino]-4-piperazin-1-yl-N-propan-2-ylbenzamide;2,2,2-trifluoroacetic acid
SMILESCc1ccccc1S(=O)(=O)Nc1cc(C(=O)NC(C)C)ccc1N1CCNCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H28N4O3S.C2HF3O2/c1-15(2)23-21(26)17-8-9-19(25-12-10-22-11-13-25)18(14-17)24-29(27,28)20-7-5-4-6-16(20)3;3-2(4,5)1(6)7/h4-9,14-15,22,24H,10-13H2,1-3H3,(H,23,26);(H,6,7)
InChIKeyQJBLJBXXEIOZJA-UHFFFAOYSA-N
XLogP2.98
TPSA127.84 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.57
LogP ≤ 52.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

N-butan-2-yl-3-[(2-methylphenyl)sulfonylamino]-4-piperazin-1-ylbenzamide
CID 46333644
3-[(2-methylphenyl)sulfonylamino]-4-piperazin-1-yl-N,N-bis(prop-2-enyl)benzamide;2,2,2-trifluoroacetic acid
CID 146059146
N-butyl-N-methyl-3-[(2-methylphenyl)sulfonylamino]-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid
CID 146059145
N-(2-methylpropyl)-4-piperazin-1-yl-3-[(2,4,5-trimethylphenyl)sulfonylamino]benzamide;2,2,2-trifluoroacetic acid
CID 146059478
3-[(2-fluorophenyl)sulfonylamino]-N-(2-methoxyethyl)-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid
CID 146059374
3-[(2,4-dimethylphenyl)sulfonylamino]-N-ethyl-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid
CID 146059395
N-[(2S)-butan-2-yl]-3-[(2-fluorophenyl)sulfonylamino]-4-piperazin-1-ylbenzamide
CID 92872284
N-butan-2-yl-3-[(2,5-dimethoxyphenyl)sulfonylamino]-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid
CID 146059332
4-piperazin-1-yl-N-propyl-3-[(2,4,5-trimethylphenyl)sulfonylamino]benzamide;2,2,2-trifluoroacetic acid
CID 146059430
N-benzyl-3-[(4-methylphenyl)sulfonylamino]-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid
CID 146059297
N-[(2R)-butan-2-yl]-3-[(2,5-dimethylphenyl)sulfonylamino]-4-piperazin-1-ylbenzamide
CID 92872261
3-[(3-chloro-4-methylphenyl)sulfonylamino]-N-(2-methylpropyl)-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid
CID 146059482

Frequently Asked Questions

What is the IUPAC name of 3-[(2-methylphenyl)sulfonylamino]-4-piperazin-1-yl-N-propan-2-ylbenzamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[(2-methylphenyl)sulfonylamino]-4-piperazin-1-yl-N-propan-2-ylbenzamide;2,2,2-trifluoroacetic acid (CID 146059259) is 3-[(2-methylphenyl)sulfonylamino]-4-piperazin-1-yl-N-propan-2-ylbenzamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[(2-methylphenyl)sulfonylamino]-4-piperazin-1-yl-N-propan-2-ylbenzamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[(2-methylphenyl)sulfonylamino]-4-piperazin-1-yl-N-propan-2-ylbenzamide;2,2,2-trifluoroacetic acid is Cc1ccccc1S(=O)(=O)Nc1cc(C(=O)NC(C)C)ccc1N1CCNCC1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[(2-methylphenyl)sulfonylamino]-4-piperazin-1-yl-N-propan-2-ylbenzamide;2,2,2-trifluoroacetic acid?
The InChIKey is QJBLJBXXEIOZJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O3S.C2HF3O2/c1-15(2)23-21(26)17-8-9-19(25-12-10-22-11-13-25)18(14-17)24-29(27,28)20-7-5-4-6-16(20)3;3-2(4,5)1(6)7/h4-9,14-15,22,24H,10-13H2,1-3H3,(H,23,26);(H,6,7).
What are the key properties of 3-[(2-methylphenyl)sulfonylamino]-4-piperazin-1-yl-N-propan-2-ylbenzamide;2,2,2-trifluoroacetic acid?
3-[(2-methylphenyl)sulfonylamino]-4-piperazin-1-yl-N-propan-2-ylbenzamide;2,2,2-trifluoroacetic acid has a molecular weight of 530.57 g/mol, XLogP of 2.98, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methylphenyl)sulfonylamino]-4-piperazin-1-yl-N-propan-2-ylbenzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146059259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).