3,4-dimethyl-N-(2-phenylpropyl)-N-(2-piperazin-1-ylsulfonylethyl)benzenesulfonamide

C23H33N3O4S2 — CID 20971388

IUPAC3,4-dimethyl-N-(2-phenylpropyl)-N-(2-piperazin-1-ylsulfonylethyl)benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(CCS(=O)(=O)N2CCNCC2)CC(C)c2ccccc2)cc1C
InChIInChI=1S/C23H33N3O4S2/c1-19-9-10-23(17-20(19)2)32(29,30)26(18-21(3)22-7-5-4-6-8-22)15-16-31(27,28)25-13-11-24-12-14-25/h4-10,17,21,24H,11-16,18H2,1-3H3
InChIKeySMTIQFLJNMLVSO-UHFFFAOYSA-N
MW479.67 g/mol
LogP2.33
Rot. Bonds9

About 3,4-dimethyl-N-(2-phenylpropyl)-N-(2-piperazin-1-ylsulfonylethyl)benzenesulfonamide

3,4-dimethyl-N-(2-phenylpropyl)-N-(2-piperazin-1-ylsulfonylethyl)benzenesulfonamide (PubChem CID 20971388) has the molecular formula C23H33N3O4S2 and a molecular weight of 479.67 g/mol. Its IUPAC name is 3,4-dimethyl-N-(2-phenylpropyl)-N-(2-piperazin-1-ylsulfonylethyl)benzenesulfonamide.

Molecular Properties

Compound Name3,4-dimethyl-N-(2-phenylpropyl)-N-(2-piperazin-1-ylsulfonylethyl)benzenesulfonamide
PubChem CID20971388
Molecular FormulaC23H33N3O4S2
Molecular Weight479.67 g/mol
Exact Mass479.19
IUPAC Name3,4-dimethyl-N-(2-phenylpropyl)-N-(2-piperazin-1-ylsulfonylethyl)benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(CCS(=O)(=O)N2CCNCC2)CC(C)c2ccccc2)cc1C
InChIInChI=1S/C23H33N3O4S2/c1-19-9-10-23(17-20(19)2)32(29,30)26(18-21(3)22-7-5-4-6-8-22)15-16-31(27,28)25-13-11-24-12-14-25/h4-10,17,21,24H,11-16,18H2,1-3H3
InChIKeySMTIQFLJNMLVSO-UHFFFAOYSA-N
XLogP2.33
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.67
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3,4-dimethyl-N-(2-oxo-2-piperazin-1-ylethyl)-N-[(2S)-2-phenylpropyl]benzenesulfonamide
CID 94078447
N-[(2-chlorophenyl)methyl]-3,4-dimethyl-N-(2-piperazin-1-ylsulfonylethyl)benzenesulfonamide
CID 20971279
2,5-dimethyl-N-(2-methylpropyl)-N-(2-piperazin-1-ylsulfonylethyl)benzenesulfonamide
CID 20971432
N-(2-phenylpropyl)-N-(2-piperazin-1-ylsulfonylethyl)benzamide
CID 50820985
3-methyl-N-(3-oxo-3-piperazin-1-ylpropyl)-N-(2-phenylpropyl)benzenesulfonamide
CID 50775862
4-fluoro-N-(3-methylbutyl)-N-(2-piperazin-1-ylsulfonylethyl)benzenesulfonamide
CID 20971322
3-chloro-4-methoxy-N-(3-oxo-3-piperazin-1-ylpropyl)-N-[(2S)-2-phenylpropyl]benzenesulfonamide
CID 92501795
2,4,5-trimethyl-N-(2-oxo-2-piperazin-1-ylethyl)-N-[(2S)-2-phenylpropyl]benzenesulfonamide
CID 92501993
2-chloro-N-[(2S)-2-phenylpropyl]-N-(2-piperazin-1-ylsulfonylethyl)benzamide
CID 94090765
4-chloro-N-[(2S)-2-phenylpropyl]-N-(2-piperazin-1-ylsulfonylethyl)benzamide
CID 94090789
N-benzyl-3,4-dimethyl-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide
CID 20934314
2,2,2-trifluoroacetic acid;2,4,5-trimethyl-N-(3-oxo-3-piperazin-1-ylpropyl)-N-(2-phenylpropyl)benzenesulfonamide
CID 146056567

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethyl-N-(2-phenylpropyl)-N-(2-piperazin-1-ylsulfonylethyl)benzenesulfonamide?
The IUPAC name of 3,4-dimethyl-N-(2-phenylpropyl)-N-(2-piperazin-1-ylsulfonylethyl)benzenesulfonamide (CID 20971388) is 3,4-dimethyl-N-(2-phenylpropyl)-N-(2-piperazin-1-ylsulfonylethyl)benzenesulfonamide.
What is the SMILES notation for 3,4-dimethyl-N-(2-phenylpropyl)-N-(2-piperazin-1-ylsulfonylethyl)benzenesulfonamide?
The canonical SMILES for 3,4-dimethyl-N-(2-phenylpropyl)-N-(2-piperazin-1-ylsulfonylethyl)benzenesulfonamide is Cc1ccc(S(=O)(=O)N(CCS(=O)(=O)N2CCNCC2)CC(C)c2ccccc2)cc1C.
What is the InChIKey of 3,4-dimethyl-N-(2-phenylpropyl)-N-(2-piperazin-1-ylsulfonylethyl)benzenesulfonamide?
The InChIKey is SMTIQFLJNMLVSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N3O4S2/c1-19-9-10-23(17-20(19)2)32(29,30)26(18-21(3)22-7-5-4-6-8-22)15-16-31(27,28)25-13-11-24-12-14-25/h4-10,17,21,24H,11-16,18H2,1-3H3.
What are the key properties of 3,4-dimethyl-N-(2-phenylpropyl)-N-(2-piperazin-1-ylsulfonylethyl)benzenesulfonamide?
3,4-dimethyl-N-(2-phenylpropyl)-N-(2-piperazin-1-ylsulfonylethyl)benzenesulfonamide has a molecular weight of 479.67 g/mol, XLogP of 2.33, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-N-(2-phenylpropyl)-N-(2-piperazin-1-ylsulfonylethyl)benzenesulfonamide is sourced from PubChem (CID 20971388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).