4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[4-(4-methylpiperazin-1-yl)phenyl]butanamide

C24H34N4O3S — CID 53288224

IUPAC4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[4-(4-methylpiperazin-1-yl)phenyl]butanamide
SMILESCc1cc(C)cc(N(CCCC(=O)Nc2ccc(N3CCN(C)CC3)cc2)S(C)(=O)=O)c1
InChIInChI=1S/C24H34N4O3S/c1-19-16-20(2)18-23(17-19)28(32(4,30)31)11-5-6-24(29)25-21-7-9-22(10-8-21)27-14-12-26(3)13-15-27/h7-10,16-18H,5-6,11-15H2,1-4H3,(H,25,29)
InChIKeyBYZKZLMVGLGQHM-UHFFFAOYSA-N
MW458.63 g/mol
LogP3.24
Rot. Bonds8

About 4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[4-(4-methylpiperazin-1-yl)phenyl]butanamide

4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[4-(4-methylpiperazin-1-yl)phenyl]butanamide (PubChem CID 53288224) has the molecular formula C24H34N4O3S and a molecular weight of 458.63 g/mol. Its IUPAC name is 4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[4-(4-methylpiperazin-1-yl)phenyl]butanamide.

Molecular Properties

Compound Name4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[4-(4-methylpiperazin-1-yl)phenyl]butanamide
PubChem CID53288224
Molecular FormulaC24H34N4O3S
Molecular Weight458.63 g/mol
Exact Mass458.24
IUPAC Name4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[4-(4-methylpiperazin-1-yl)phenyl]butanamide
SMILESCc1cc(C)cc(N(CCCC(=O)Nc2ccc(N3CCN(C)CC3)cc2)S(C)(=O)=O)c1
InChIInChI=1S/C24H34N4O3S/c1-19-16-20(2)18-23(17-19)28(32(4,30)31)11-5-6-24(29)25-21-7-9-22(10-8-21)27-14-12-26(3)13-15-27/h7-10,16-18H,5-6,11-15H2,1-4H3,(H,25,29)
InChIKeyBYZKZLMVGLGQHM-UHFFFAOYSA-N
XLogP3.24
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.63
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

4-(3-methyl-N-methylsulfonylanilino)-N-(4-pyrrolidin-1-ylphenyl)butanamide
CID 100506301
N-[4-(4-methylpiperazin-1-yl)phenyl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide
CID 53286944
(2R)-2-(3,5-dimethyl-N-methylsulfonylanilino)-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide
CID 99971315
4-(4-ethyl-N-methylsulfonylanilino)-N-(4-morpholin-4-ylphenyl)butanamide
CID 100524022
N-(3,5-dimethylphenyl)-N-[4-[4-(4-methoxyphenyl)piperazin-1-yl]-4-oxobutyl]methanesulfonamide
CID 100771035
4-amino-N-[4-(4-methylpiperazin-1-yl)phenyl]butanamide
CID 22692234
3-(N-ethyl-3-methylanilino)-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide
CID 109041935
N-[4-(4-methylpiperazin-1-yl)phenyl]-3-[(2,4,6-trimethylphenyl)sulfonylamino]propanamide
CID 78792145
3-(3,5-dimethyl-N-methylsulfonylanilino)-N-(4-methoxyphenyl)propanamide
CID 113142426
3-(4-methylphenyl)sulfonyl-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide
CID 55359512
4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[[4-[(3S)-3-methylpiperidin-1-yl]phenyl]methyl]butanamide
CID 125058011
methyl 4-(3,5-dimethyl-N-methylsulfonylanilino)butanoate
CID 91671548

Frequently Asked Questions

What is the IUPAC name of 4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[4-(4-methylpiperazin-1-yl)phenyl]butanamide?
The IUPAC name of 4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[4-(4-methylpiperazin-1-yl)phenyl]butanamide (CID 53288224) is 4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[4-(4-methylpiperazin-1-yl)phenyl]butanamide.
What is the SMILES notation for 4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[4-(4-methylpiperazin-1-yl)phenyl]butanamide?
The canonical SMILES for 4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[4-(4-methylpiperazin-1-yl)phenyl]butanamide is Cc1cc(C)cc(N(CCCC(=O)Nc2ccc(N3CCN(C)CC3)cc2)S(C)(=O)=O)c1.
What is the InChIKey of 4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[4-(4-methylpiperazin-1-yl)phenyl]butanamide?
The InChIKey is BYZKZLMVGLGQHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N4O3S/c1-19-16-20(2)18-23(17-19)28(32(4,30)31)11-5-6-24(29)25-21-7-9-22(10-8-21)27-14-12-26(3)13-15-27/h7-10,16-18H,5-6,11-15H2,1-4H3,(H,25,29).
What are the key properties of 4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[4-(4-methylpiperazin-1-yl)phenyl]butanamide?
4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[4-(4-methylpiperazin-1-yl)phenyl]butanamide has a molecular weight of 458.63 g/mol, XLogP of 3.24, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[4-(4-methylpiperazin-1-yl)phenyl]butanamide is sourced from PubChem (CID 53288224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).