3-[(2,5-dimethylphenyl)sulfonylamino]-N-[(3-methylphenyl)methyl]-4-piperazin-1-ylbenzamide

C27H32N4O3S — CID 46333799

IUPAC3-[(2,5-dimethylphenyl)sulfonylamino]-N-[(3-methylphenyl)methyl]-4-piperazin-1-ylbenzamide
SMILESCc1cccc(CNC(=O)c2ccc(N3CCNCC3)c(NS(=O)(=O)c3cc(C)ccc3C)c2)c1
InChIInChI=1S/C27H32N4O3S/c1-19-5-4-6-22(15-19)18-29-27(32)23-9-10-25(31-13-11-28-12-14-31)24(17-23)30-35(33,34)26-16-20(2)7-8-21(26)3/h4-10,15-17,28,30H,11-14,18H2,1-3H3,(H,29,32)
InChIKeyKRVCKNROLLNKNE-UHFFFAOYSA-N
MW492.65 g/mol
LogP3.75
Rot. Bonds7

About 3-[(2,5-dimethylphenyl)sulfonylamino]-N-[(3-methylphenyl)methyl]-4-piperazin-1-ylbenzamide

3-[(2,5-dimethylphenyl)sulfonylamino]-N-[(3-methylphenyl)methyl]-4-piperazin-1-ylbenzamide (PubChem CID 46333799) has the molecular formula C27H32N4O3S and a molecular weight of 492.65 g/mol. Its IUPAC name is 3-[(2,5-dimethylphenyl)sulfonylamino]-N-[(3-methylphenyl)methyl]-4-piperazin-1-ylbenzamide.

Molecular Properties

Compound Name3-[(2,5-dimethylphenyl)sulfonylamino]-N-[(3-methylphenyl)methyl]-4-piperazin-1-ylbenzamide
PubChem CID46333799
Molecular FormulaC27H32N4O3S
Molecular Weight492.65 g/mol
Exact Mass492.22
IUPAC Name3-[(2,5-dimethylphenyl)sulfonylamino]-N-[(3-methylphenyl)methyl]-4-piperazin-1-ylbenzamide
SMILESCc1cccc(CNC(=O)c2ccc(N3CCNCC3)c(NS(=O)(=O)c3cc(C)ccc3C)c2)c1
InChIInChI=1S/C27H32N4O3S/c1-19-5-4-6-22(15-19)18-29-27(32)23-9-10-25(31-13-11-28-12-14-31)24(17-23)30-35(33,34)26-16-20(2)7-8-21(26)3/h4-10,15-17,28,30H,11-14,18H2,1-3H3,(H,29,32)
InChIKeyKRVCKNROLLNKNE-UHFFFAOYSA-N
XLogP3.75
TPSA90.54 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.65
LogP ≤ 53.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-(methanesulfonamido)-N-[(3-methylphenyl)methyl]-4-piperazin-1-ylbenzamide
CID 46333797
N-[(2R)-butan-2-yl]-3-[(2,5-dimethylphenyl)sulfonylamino]-4-piperazin-1-ylbenzamide
CID 92872261
N-[(3-fluorophenyl)methyl]-3-[(3-methylphenyl)sulfonylamino]-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid
CID 146059528
4-piperazin-1-yl-N-propyl-3-[(2,4,5-trimethylphenyl)sulfonylamino]benzamide
CID 46333735
N-benzyl-3-[(4-methylphenyl)sulfonylamino]-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid
CID 146059297
N-[(3-fluorophenyl)methyl]-3-[(4-fluorophenyl)sulfonylamino]-4-piperazin-1-ylbenzamide
CID 46333828
3-[(2,4-dimethylphenyl)sulfonylamino]-N-ethyl-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid
CID 146059395
3-(methanesulfonamido)-4-piperazin-1-yl-N-(pyridin-3-ylmethyl)benzamide
CID 46333576
4-piperazin-1-yl-N-propyl-3-[(2,4,5-trimethylphenyl)sulfonylamino]benzamide;2,2,2-trifluoroacetic acid
CID 146059430
N-butan-2-yl-3-[(2-methylphenyl)sulfonylamino]-4-piperazin-1-ylbenzamide
CID 46333644
3-[(3,4-dimethylphenyl)sulfonylamino]-N-(2-methylpropyl)-4-piperazin-1-ylbenzamide
CID 46333780
3-[(2-fluorophenyl)sulfonylamino]-N-(2-methoxyethyl)-4-piperazin-1-ylbenzamide
CID 46333677

Frequently Asked Questions

What is the IUPAC name of 3-[(2,5-dimethylphenyl)sulfonylamino]-N-[(3-methylphenyl)methyl]-4-piperazin-1-ylbenzamide?
The IUPAC name of 3-[(2,5-dimethylphenyl)sulfonylamino]-N-[(3-methylphenyl)methyl]-4-piperazin-1-ylbenzamide (CID 46333799) is 3-[(2,5-dimethylphenyl)sulfonylamino]-N-[(3-methylphenyl)methyl]-4-piperazin-1-ylbenzamide.
What is the SMILES notation for 3-[(2,5-dimethylphenyl)sulfonylamino]-N-[(3-methylphenyl)methyl]-4-piperazin-1-ylbenzamide?
The canonical SMILES for 3-[(2,5-dimethylphenyl)sulfonylamino]-N-[(3-methylphenyl)methyl]-4-piperazin-1-ylbenzamide is Cc1cccc(CNC(=O)c2ccc(N3CCNCC3)c(NS(=O)(=O)c3cc(C)ccc3C)c2)c1.
What is the InChIKey of 3-[(2,5-dimethylphenyl)sulfonylamino]-N-[(3-methylphenyl)methyl]-4-piperazin-1-ylbenzamide?
The InChIKey is KRVCKNROLLNKNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O3S/c1-19-5-4-6-22(15-19)18-29-27(32)23-9-10-25(31-13-11-28-12-14-31)24(17-23)30-35(33,34)26-16-20(2)7-8-21(26)3/h4-10,15-17,28,30H,11-14,18H2,1-3H3,(H,29,32).
What are the key properties of 3-[(2,5-dimethylphenyl)sulfonylamino]-N-[(3-methylphenyl)methyl]-4-piperazin-1-ylbenzamide?
3-[(2,5-dimethylphenyl)sulfonylamino]-N-[(3-methylphenyl)methyl]-4-piperazin-1-ylbenzamide has a molecular weight of 492.65 g/mol, XLogP of 3.75, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,5-dimethylphenyl)sulfonylamino]-N-[(3-methylphenyl)methyl]-4-piperazin-1-ylbenzamide is sourced from PubChem (CID 46333799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).