4-methyl-N-[[4-(4-methylpiperazin-4-ium-1-carbonyl)phenyl]methyl]benzenesulfonamide

C20H26N3O3S+ — CID 3641566

IUPAC4-methyl-N-[[4-(4-methylpiperazin-4-ium-1-carbonyl)phenyl]methyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCc2ccc(C(=O)N3CC[NH+](C)CC3)cc2)cc1
InChIInChI=1S/C20H25N3O3S/c1-16-3-9-19(10-4-16)27(25,26)21-15-17-5-7-18(8-6-17)20(24)23-13-11-22(2)12-14-23/h3-10,21H,11-15H2,1-2H3/p+1
InChIKeyFHEBRXLDEAYDOX-UHFFFAOYSA-O
MW388.51 g/mol
LogP0.44
Rot. Bonds5

About 4-methyl-N-[[4-(4-methylpiperazin-4-ium-1-carbonyl)phenyl]methyl]benzenesulfonamide

4-methyl-N-[[4-(4-methylpiperazin-4-ium-1-carbonyl)phenyl]methyl]benzenesulfonamide (PubChem CID 3641566) has the molecular formula C20H26N3O3S+ and a molecular weight of 388.51 g/mol. Its IUPAC name is 4-methyl-N-[[4-(4-methylpiperazin-4-ium-1-carbonyl)phenyl]methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-[[4-(4-methylpiperazin-4-ium-1-carbonyl)phenyl]methyl]benzenesulfonamide
PubChem CID3641566
Molecular FormulaC20H26N3O3S+
Molecular Weight388.51 g/mol
Exact Mass388.17
IUPAC Name4-methyl-N-[[4-(4-methylpiperazin-4-ium-1-carbonyl)phenyl]methyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCc2ccc(C(=O)N3CC[NH+](C)CC3)cc2)cc1
InChIInChI=1S/C20H25N3O3S/c1-16-3-9-19(10-4-16)27(25,26)21-15-17-5-7-18(8-6-17)20(24)23-13-11-22(2)12-14-23/h3-10,21H,11-15H2,1-2H3/p+1
InChIKeyFHEBRXLDEAYDOX-UHFFFAOYSA-O
XLogP0.44
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.51
LogP ≤ 50.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-methyl-N-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]benzenesulfonamide
CID 3641567
4-chloro-N-[[4-(4-methylpiperazin-4-ium-1-yl)phenyl]methyl]benzenesulfonamide
CID 7210705
N-benzyl-4-(piperidine-1-carbonyl)benzenesulfonamide
CID 109059407
4-(4-methylpiperazin-4-ium-1-carbonyl)-N-phenylbenzenesulfonamide
CID 7040269
[4-(4-methylpiperazin-4-ium-1-carbonyl)phenyl]-(4-methylpiperazin-4-ium-1-yl)methanone
CID 6931777
4-acetyl-N-[[4-[4-(cyclopropylmethyl)piperazine-1-carbonyl]phenyl]methyl]benzenesulfonamide
CID 55957914
N-[4-[[4-(4-methylidenepiperidine-1-carbonyl)phenyl]methylsulfamoyl]phenyl]acetamide
CID 56537927
N-[[4-(3,5-dimethylpiperidine-1-carbonyl)phenyl]methyl]-4-fluorobenzenesulfonamide
CID 5073698
N-ethyl-4-[4-(4-ethylbenzoyl)piperazine-1-carbonyl]benzenesulfonamide
CID 32771990
4-cyclohexyl-N-[2-[1-(4-methylbenzoyl)piperidin-4-yl]ethyl]benzenesulfonamide
CID 53103802
4-tert-butyl-N-[[4-[(3R,5R)-3,5-dimethylpiperidine-1-carbonyl]phenyl]methyl]benzenesulfonamide
CID 42452992
4-methyl-N-[4-(pyrrolidine-1-carbonyl)phenyl]benzenesulfonamide
CID 967693

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[[4-(4-methylpiperazin-4-ium-1-carbonyl)phenyl]methyl]benzenesulfonamide?
The IUPAC name of 4-methyl-N-[[4-(4-methylpiperazin-4-ium-1-carbonyl)phenyl]methyl]benzenesulfonamide (CID 3641566) is 4-methyl-N-[[4-(4-methylpiperazin-4-ium-1-carbonyl)phenyl]methyl]benzenesulfonamide.
What is the SMILES notation for 4-methyl-N-[[4-(4-methylpiperazin-4-ium-1-carbonyl)phenyl]methyl]benzenesulfonamide?
The canonical SMILES for 4-methyl-N-[[4-(4-methylpiperazin-4-ium-1-carbonyl)phenyl]methyl]benzenesulfonamide is Cc1ccc(S(=O)(=O)NCc2ccc(C(=O)N3CC[NH+](C)CC3)cc2)cc1.
What is the InChIKey of 4-methyl-N-[[4-(4-methylpiperazin-4-ium-1-carbonyl)phenyl]methyl]benzenesulfonamide?
The InChIKey is FHEBRXLDEAYDOX-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H25N3O3S/c1-16-3-9-19(10-4-16)27(25,26)21-15-17-5-7-18(8-6-17)20(24)23-13-11-22(2)12-14-23/h3-10,21H,11-15H2,1-2H3/p+1.
What are the key properties of 4-methyl-N-[[4-(4-methylpiperazin-4-ium-1-carbonyl)phenyl]methyl]benzenesulfonamide?
4-methyl-N-[[4-(4-methylpiperazin-4-ium-1-carbonyl)phenyl]methyl]benzenesulfonamide has a molecular weight of 388.51 g/mol, XLogP of 0.44, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[[4-(4-methylpiperazin-4-ium-1-carbonyl)phenyl]methyl]benzenesulfonamide is sourced from PubChem (CID 3641566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).