4-methyl-N-[(3-methylphenyl)methyl]-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]benzenesulfonamide

C22H29N3O3S — CID 1301338

IUPAC4-methyl-N-[(3-methylphenyl)methyl]-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)N2CCN(C)CC2)Cc2cccc(C)c2)cc1
InChIInChI=1S/C22H29N3O3S/c1-18-7-9-21(10-8-18)29(27,28)25(16-20-6-4-5-19(2)15-20)17-22(26)24-13-11-23(3)12-14-24/h4-10,15H,11-14,16-17H2,1-3H3
InChIKeyRWCHYSNASFYGEM-UHFFFAOYSA-N
MW415.56 g/mol
LogP2.27
Rot. Bonds6

About 4-methyl-N-[(3-methylphenyl)methyl]-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]benzenesulfonamide

4-methyl-N-[(3-methylphenyl)methyl]-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]benzenesulfonamide (PubChem CID 1301338) has the molecular formula C22H29N3O3S and a molecular weight of 415.56 g/mol. Its IUPAC name is 4-methyl-N-[(3-methylphenyl)methyl]-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-[(3-methylphenyl)methyl]-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]benzenesulfonamide
PubChem CID1301338
Molecular FormulaC22H29N3O3S
Molecular Weight415.56 g/mol
Exact Mass415.19
IUPAC Name4-methyl-N-[(3-methylphenyl)methyl]-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)N2CCN(C)CC2)Cc2cccc(C)c2)cc1
InChIInChI=1S/C22H29N3O3S/c1-18-7-9-21(10-8-18)29(27,28)25(16-20-6-4-5-19(2)15-20)17-22(26)24-13-11-23(3)12-14-24/h4-10,15H,11-14,16-17H2,1-3H3
InChIKeyRWCHYSNASFYGEM-UHFFFAOYSA-N
XLogP2.27
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.56
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-methyl-N-[(3-methylphenyl)methyl]-N-(2-morpholin-4-yl-2-oxoethyl)benzenesulfonamide
CID 1305731
N-[2-(azepan-1-yl)-2-oxoethyl]-4-chloro-N-[(3-methylphenyl)methyl]benzenesulfonamide
CID 1330104
N-[(3-methylphenyl)methyl]-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide
CID 20934432
2-[(3-methylphenyl)methyl-(4-methylphenyl)sulfonylamino]-N-(1-methylpiperidin-4-yl)acetamide
CID 99967313
N-benzyl-4-fluoro-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]benzenesulfonamide
CID 3779168
4-bromo-N-[(3-methylphenyl)methyl]-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 146058853
4-chloro-N-[(3,4-dichlorophenyl)methyl]-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]benzenesulfonamide
CID 2925027
2,4,6-trimethyl-N-[(3-methylphenyl)methyl]-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide
CID 50788395
N-[(4-bromophenyl)methyl]-4-methyl-N-(2-oxo-2-pyrrolidin-1-ylethyl)benzenesulfonamide
CID 1290646
N-benzyl-2-methyl-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1,3-benzothiazole-6-sulfonamide
CID 20944877
N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-N-(2-phenylethyl)benzenesulfonamide
CID 45374408
4-ethoxy-N-[(3-methylphenyl)methyl]-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 146065530

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[(3-methylphenyl)methyl]-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]benzenesulfonamide?
The IUPAC name of 4-methyl-N-[(3-methylphenyl)methyl]-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]benzenesulfonamide (CID 1301338) is 4-methyl-N-[(3-methylphenyl)methyl]-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]benzenesulfonamide.
What is the SMILES notation for 4-methyl-N-[(3-methylphenyl)methyl]-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]benzenesulfonamide?
The canonical SMILES for 4-methyl-N-[(3-methylphenyl)methyl]-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]benzenesulfonamide is Cc1ccc(S(=O)(=O)N(CC(=O)N2CCN(C)CC2)Cc2cccc(C)c2)cc1.
What is the InChIKey of 4-methyl-N-[(3-methylphenyl)methyl]-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]benzenesulfonamide?
The InChIKey is RWCHYSNASFYGEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O3S/c1-18-7-9-21(10-8-18)29(27,28)25(16-20-6-4-5-19(2)15-20)17-22(26)24-13-11-23(3)12-14-24/h4-10,15H,11-14,16-17H2,1-3H3.
What are the key properties of 4-methyl-N-[(3-methylphenyl)methyl]-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]benzenesulfonamide?
4-methyl-N-[(3-methylphenyl)methyl]-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]benzenesulfonamide has a molecular weight of 415.56 g/mol, XLogP of 2.27, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[(3-methylphenyl)methyl]-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]benzenesulfonamide is sourced from PubChem (CID 1301338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).