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

C25H35N5O5S — CID 46333368

IUPAC3-[(2,4-dimethylphenyl)sulfonylamino]-N-[2-(2-methoxyethylamino)-2-oxoethyl]-N-methyl-4-piperazin-1-ylbenzamide
SMILESCOCCNC(=O)CN(C)C(=O)c1ccc(N2CCNCC2)c(NS(=O)(=O)c2ccc(C)cc2C)c1
InChIInChI=1S/C25H35N5O5S/c1-18-5-8-23(19(2)15-18)36(33,34)28-21-16-20(6-7-22(21)30-12-9-26-10-13-30)25(32)29(3)17-24(31)27-11-14-35-4/h5-8,15-16,26,28H,9-14,17H2,1-4H3,(H,27,31)
InChIKeySIHWHDAAFAHHQQ-UHFFFAOYSA-N
MW517.65 g/mol
LogP1.35
Rot. Bonds10

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

3-[(2,4-dimethylphenyl)sulfonylamino]-N-[2-(2-methoxyethylamino)-2-oxoethyl]-N-methyl-4-piperazin-1-ylbenzamide (PubChem CID 46333368) has the molecular formula C25H35N5O5S and a molecular weight of 517.65 g/mol. Its IUPAC name is 3-[(2,4-dimethylphenyl)sulfonylamino]-N-[2-(2-methoxyethylamino)-2-oxoethyl]-N-methyl-4-piperazin-1-ylbenzamide.

Molecular Properties

Compound Name3-[(2,4-dimethylphenyl)sulfonylamino]-N-[2-(2-methoxyethylamino)-2-oxoethyl]-N-methyl-4-piperazin-1-ylbenzamide
PubChem CID46333368
Molecular FormulaC25H35N5O5S
Molecular Weight517.65 g/mol
Exact Mass517.24
IUPAC Name3-[(2,4-dimethylphenyl)sulfonylamino]-N-[2-(2-methoxyethylamino)-2-oxoethyl]-N-methyl-4-piperazin-1-ylbenzamide
SMILESCOCCNC(=O)CN(C)C(=O)c1ccc(N2CCNCC2)c(NS(=O)(=O)c2ccc(C)cc2C)c1
InChIInChI=1S/C25H35N5O5S/c1-18-5-8-23(19(2)15-18)36(33,34)28-21-16-20(6-7-22(21)30-12-9-26-10-13-30)25(32)29(3)17-24(31)27-11-14-35-4/h5-8,15-16,26,28H,9-14,17H2,1-4H3,(H,27,31)
InChIKeySIHWHDAAFAHHQQ-UHFFFAOYSA-N
XLogP1.35
TPSA120.08 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.65
LogP ≤ 51.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[(2,4-dimethylphenyl)sulfonylamino]-N-[2-(2-methoxyethylamino)-2-oxoethyl]-N-methyl-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid
CID 146059070
N-methyl-N-[2-(methylamino)-2-oxoethyl]-4-piperazin-1-yl-3-[(2,4,5-trimethylphenyl)sulfonylamino]benzamide
CID 46333492
3-[(3,4-dimethylphenyl)sulfonylamino]-N-methyl-N-[2-(methylamino)-2-oxoethyl]-4-piperazin-1-ylbenzamide
CID 46333381
N-[2-(diethylamino)-2-oxoethyl]-3-[(2,5-dimethylphenyl)sulfonylamino]-N-methyl-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid
CID 146059020
2,4-dimethyl-N-[2-piperazin-1-yl-5-(pyrrolidine-1-carbonyl)phenyl]benzenesulfonamide
CID 46333360
3-[(2,4-dimethylphenyl)sulfonylamino]-N-ethyl-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid
CID 146059395
3-[(3,4-dimethylphenyl)sulfonylamino]-N-methyl-N-[2-(methylamino)-2-oxoethyl]-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid
CID 146059083
3-[(2-fluorophenyl)sulfonylamino]-N-(2-methoxyethyl)-4-piperazin-1-ylbenzamide
CID 46333677
N-butyl-3-[(2,5-dimethylphenyl)sulfonylamino]-N-methyl-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid
CID 146059016
N-[(2R)-butan-2-yl]-3-[(2,5-dimethylphenyl)sulfonylamino]-4-piperazin-1-ylbenzamide
CID 92872261
4-piperazin-1-yl-N-propyl-3-[(2,4,5-trimethylphenyl)sulfonylamino]benzamide
CID 46333735
3-[(2,5-dimethylphenyl)sulfonylamino]-N-[(3-methylphenyl)methyl]-4-piperazin-1-ylbenzamide
CID 46333799

Frequently Asked Questions

What is the IUPAC name of 3-[(2,4-dimethylphenyl)sulfonylamino]-N-[2-(2-methoxyethylamino)-2-oxoethyl]-N-methyl-4-piperazin-1-ylbenzamide?
The IUPAC name of 3-[(2,4-dimethylphenyl)sulfonylamino]-N-[2-(2-methoxyethylamino)-2-oxoethyl]-N-methyl-4-piperazin-1-ylbenzamide (CID 46333368) is 3-[(2,4-dimethylphenyl)sulfonylamino]-N-[2-(2-methoxyethylamino)-2-oxoethyl]-N-methyl-4-piperazin-1-ylbenzamide.
What is the SMILES notation for 3-[(2,4-dimethylphenyl)sulfonylamino]-N-[2-(2-methoxyethylamino)-2-oxoethyl]-N-methyl-4-piperazin-1-ylbenzamide?
The canonical SMILES for 3-[(2,4-dimethylphenyl)sulfonylamino]-N-[2-(2-methoxyethylamino)-2-oxoethyl]-N-methyl-4-piperazin-1-ylbenzamide is COCCNC(=O)CN(C)C(=O)c1ccc(N2CCNCC2)c(NS(=O)(=O)c2ccc(C)cc2C)c1.
What is the InChIKey of 3-[(2,4-dimethylphenyl)sulfonylamino]-N-[2-(2-methoxyethylamino)-2-oxoethyl]-N-methyl-4-piperazin-1-ylbenzamide?
The InChIKey is SIHWHDAAFAHHQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N5O5S/c1-18-5-8-23(19(2)15-18)36(33,34)28-21-16-20(6-7-22(21)30-12-9-26-10-13-30)25(32)29(3)17-24(31)27-11-14-35-4/h5-8,15-16,26,28H,9-14,17H2,1-4H3,(H,27,31).
What are the key properties of 3-[(2,4-dimethylphenyl)sulfonylamino]-N-[2-(2-methoxyethylamino)-2-oxoethyl]-N-methyl-4-piperazin-1-ylbenzamide?
3-[(2,4-dimethylphenyl)sulfonylamino]-N-[2-(2-methoxyethylamino)-2-oxoethyl]-N-methyl-4-piperazin-1-ylbenzamide has a molecular weight of 517.65 g/mol, XLogP of 1.35, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,4-dimethylphenyl)sulfonylamino]-N-[2-(2-methoxyethylamino)-2-oxoethyl]-N-methyl-4-piperazin-1-ylbenzamide is sourced from PubChem (CID 46333368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).