3-[(3,4-dimethylphenyl)sulfonylamino]-N-(2-methylpropyl)-4-piperazin-1-ylbenzamide

C23H32N4O3S — CID 46333780

IUPAC3-[(3,4-dimethylphenyl)sulfonylamino]-N-(2-methylpropyl)-4-piperazin-1-ylbenzamide
SMILESCc1ccc(S(=O)(=O)Nc2cc(C(=O)NCC(C)C)ccc2N2CCNCC2)cc1C
InChIInChI=1S/C23H32N4O3S/c1-16(2)15-25-23(28)19-6-8-22(27-11-9-24-10-12-27)21(14-19)26-31(29,30)20-7-5-17(3)18(4)13-20/h5-8,13-14,16,24,26H,9-12,15H2,1-4H3,(H,25,28)
InChIKeyDFTVDPQBKCTAIV-UHFFFAOYSA-N
MW444.60 g/mol
LogP2.90
Rot. Bonds7

About 3-[(3,4-dimethylphenyl)sulfonylamino]-N-(2-methylpropyl)-4-piperazin-1-ylbenzamide

3-[(3,4-dimethylphenyl)sulfonylamino]-N-(2-methylpropyl)-4-piperazin-1-ylbenzamide (PubChem CID 46333780) has the molecular formula C23H32N4O3S and a molecular weight of 444.60 g/mol. Its IUPAC name is 3-[(3,4-dimethylphenyl)sulfonylamino]-N-(2-methylpropyl)-4-piperazin-1-ylbenzamide.

Molecular Properties

Compound Name3-[(3,4-dimethylphenyl)sulfonylamino]-N-(2-methylpropyl)-4-piperazin-1-ylbenzamide
PubChem CID46333780
Molecular FormulaC23H32N4O3S
Molecular Weight444.60 g/mol
Exact Mass444.22
IUPAC Name3-[(3,4-dimethylphenyl)sulfonylamino]-N-(2-methylpropyl)-4-piperazin-1-ylbenzamide
SMILESCc1ccc(S(=O)(=O)Nc2cc(C(=O)NCC(C)C)ccc2N2CCNCC2)cc1C
InChIInChI=1S/C23H32N4O3S/c1-16(2)15-25-23(28)19-6-8-22(27-11-9-24-10-12-27)21(14-19)26-31(29,30)20-7-5-17(3)18(4)13-20/h5-8,13-14,16,24,26H,9-12,15H2,1-4H3,(H,25,28)
InChIKeyDFTVDPQBKCTAIV-UHFFFAOYSA-N
XLogP2.90
TPSA90.54 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.60
LogP ≤ 52.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(3-chloro-4-methylphenyl)sulfonylamino]-N-(2-methylpropyl)-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid
CID 146059482
N-(2-methylpropyl)-4-piperazin-1-yl-3-[(2,4,5-trimethylphenyl)sulfonylamino]benzamide;2,2,2-trifluoroacetic acid
CID 146059478
3-[(3,4-dimethylphenyl)sulfonylamino]-N-methyl-N-[2-(methylamino)-2-oxoethyl]-4-piperazin-1-ylbenzamide
CID 46333381
4-piperazin-1-yl-N-propyl-3-[(2,4,5-trimethylphenyl)sulfonylamino]benzamide
CID 46333735
N-ethyl-4-piperazin-1-yl-3-[(4-propan-2-ylphenyl)sulfonylamino]benzamide
CID 46333701
3-[(4-ethylphenyl)sulfonylamino]-4-piperazin-1-yl-N-propylbenzamide
CID 46333732
N-[(2S)-butan-2-yl]-3-[(4-methylphenyl)sulfonylamino]-4-piperazin-1-ylbenzamide
CID 92872260
3-[(3-chloro-4-methylphenyl)sulfonylamino]-N-ethyl-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid
CID 146059408
3-[(2,5-dimethoxyphenyl)sulfonylamino]-N-(2-methylpropyl)-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid
CID 146059466
3-[(4-methylphenyl)sulfonylamino]-N,N-bis(2-methylpropyl)-4-piperazin-1-ylbenzamide
CID 46333292
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-[[(2S)-oxolan-2-yl]methyl]-4-piperazin-1-ylbenzamide
CID 92872241

Frequently Asked Questions

What is the IUPAC name of 3-[(3,4-dimethylphenyl)sulfonylamino]-N-(2-methylpropyl)-4-piperazin-1-ylbenzamide?
The IUPAC name of 3-[(3,4-dimethylphenyl)sulfonylamino]-N-(2-methylpropyl)-4-piperazin-1-ylbenzamide (CID 46333780) is 3-[(3,4-dimethylphenyl)sulfonylamino]-N-(2-methylpropyl)-4-piperazin-1-ylbenzamide.
What is the SMILES notation for 3-[(3,4-dimethylphenyl)sulfonylamino]-N-(2-methylpropyl)-4-piperazin-1-ylbenzamide?
The canonical SMILES for 3-[(3,4-dimethylphenyl)sulfonylamino]-N-(2-methylpropyl)-4-piperazin-1-ylbenzamide is Cc1ccc(S(=O)(=O)Nc2cc(C(=O)NCC(C)C)ccc2N2CCNCC2)cc1C.
What is the InChIKey of 3-[(3,4-dimethylphenyl)sulfonylamino]-N-(2-methylpropyl)-4-piperazin-1-ylbenzamide?
The InChIKey is DFTVDPQBKCTAIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O3S/c1-16(2)15-25-23(28)19-6-8-22(27-11-9-24-10-12-27)21(14-19)26-31(29,30)20-7-5-17(3)18(4)13-20/h5-8,13-14,16,24,26H,9-12,15H2,1-4H3,(H,25,28).
What are the key properties of 3-[(3,4-dimethylphenyl)sulfonylamino]-N-(2-methylpropyl)-4-piperazin-1-ylbenzamide?
3-[(3,4-dimethylphenyl)sulfonylamino]-N-(2-methylpropyl)-4-piperazin-1-ylbenzamide has a molecular weight of 444.60 g/mol, XLogP of 2.90, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,4-dimethylphenyl)sulfonylamino]-N-(2-methylpropyl)-4-piperazin-1-ylbenzamide is sourced from PubChem (CID 46333780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).