3,4-dimethyl-N-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]benzenesulfonamide

C21H27N3O3S — CID 3466822

IUPAC3,4-dimethyl-N-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCCC(=O)N2CCN(c3ccccc3)CC2)cc1C
InChIInChI=1S/C21H27N3O3S/c1-17-8-9-20(16-18(17)2)28(26,27)22-11-10-21(25)24-14-12-23(13-15-24)19-6-4-3-5-7-19/h3-9,16,22H,10-15H2,1-2H3
InChIKeyVZZLQUXDJDESEU-UHFFFAOYSA-N
MW401.53 g/mol
LogP2.32
Rot. Bonds6

About 3,4-dimethyl-N-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]benzenesulfonamide

3,4-dimethyl-N-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]benzenesulfonamide (PubChem CID 3466822) has the molecular formula C21H27N3O3S and a molecular weight of 401.53 g/mol. Its IUPAC name is 3,4-dimethyl-N-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]benzenesulfonamide.

Molecular Properties

Compound Name3,4-dimethyl-N-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]benzenesulfonamide
PubChem CID3466822
Molecular FormulaC21H27N3O3S
Molecular Weight401.53 g/mol
Exact Mass401.18
IUPAC Name3,4-dimethyl-N-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCCC(=O)N2CCN(c3ccccc3)CC2)cc1C
InChIInChI=1S/C21H27N3O3S/c1-17-8-9-20(16-18(17)2)28(26,27)22-11-10-21(25)24-14-12-23(13-15-24)19-6-4-3-5-7-19/h3-9,16,22H,10-15H2,1-2H3
InChIKeyVZZLQUXDJDESEU-UHFFFAOYSA-N
XLogP2.32
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.53
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3,4-dimethyl-N-(3-morpholin-4-yl-3-oxopropyl)benzenesulfonamide
CID 24980433
ethyl 4-[3-[(3,4-dimethylphenyl)sulfonylamino]propanoyl]piperazine-1-carboxylate
CID 24981712
3,4-dimethyl-N-[4-[4-(2-methylphenyl)piperazin-1-yl]-4-oxobutyl]benzenesulfonamide
CID 9152569
4-nitro-N-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]benzenesulfonamide
CID 17192800
N-[3-[4-(2,2-difluoroethyl)piperazin-1-yl]-3-oxopropyl]-3,4-dimethylbenzenesulfonamide
CID 49071768
(2S)-1-acetyl-2-methyl-N-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-2,3-dihydroindole-5-sulfonamide
CID 92687840
N-[3-[4-(cyclobutanecarbonyl)piperazin-1-yl]-3-oxopropyl]-3,4-dimethylbenzenesulfonamide
CID 56512576
4-acetyl-N-[3-[4-(3-methylphenyl)piperazin-1-yl]-3-oxopropyl]benzenesulfonamide
CID 31688731
2-chloro-N-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]benzenesulfonamide
CID 9338930
3,5-dimethyl-N-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-1,2-oxazole-4-sulfonamide
CID 40710414
3-methyl-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]benzenesulfonamide
CID 110371205
3-methyl-N-(2-methylpropyl)-4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethoxy]benzenesulfonamide
CID 2983724

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethyl-N-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]benzenesulfonamide?
The IUPAC name of 3,4-dimethyl-N-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]benzenesulfonamide (CID 3466822) is 3,4-dimethyl-N-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]benzenesulfonamide.
What is the SMILES notation for 3,4-dimethyl-N-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]benzenesulfonamide?
The canonical SMILES for 3,4-dimethyl-N-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]benzenesulfonamide is Cc1ccc(S(=O)(=O)NCCC(=O)N2CCN(c3ccccc3)CC2)cc1C.
What is the InChIKey of 3,4-dimethyl-N-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]benzenesulfonamide?
The InChIKey is VZZLQUXDJDESEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O3S/c1-17-8-9-20(16-18(17)2)28(26,27)22-11-10-21(25)24-14-12-23(13-15-24)19-6-4-3-5-7-19/h3-9,16,22H,10-15H2,1-2H3.
What are the key properties of 3,4-dimethyl-N-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]benzenesulfonamide?
3,4-dimethyl-N-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]benzenesulfonamide has a molecular weight of 401.53 g/mol, XLogP of 2.32, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-N-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]benzenesulfonamide is sourced from PubChem (CID 3466822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).