N-[4-(diethylamino)-2-methylphenyl]-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]methanesulfonamide

C19H32N4O3S — CID 113157066

IUPACN-[4-(diethylamino)-2-methylphenyl]-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]methanesulfonamide
SMILESCCN(CC)c1ccc(N(CC(=O)N2CCN(C)CC2)S(C)(=O)=O)c(C)c1
InChIInChI=1S/C19H32N4O3S/c1-6-21(7-2)17-8-9-18(16(3)14-17)23(27(5,25)26)15-19(24)22-12-10-20(4)11-13-22/h8-9,14H,6-7,10-13,15H2,1-5H3
InChIKeyQRMYYHMZQRMMKJ-UHFFFAOYSA-N
MW396.56 g/mol
LogP1.38
Rot. Bonds7

About N-[4-(diethylamino)-2-methylphenyl]-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]methanesulfonamide

N-[4-(diethylamino)-2-methylphenyl]-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]methanesulfonamide (PubChem CID 113157066) has the molecular formula C19H32N4O3S and a molecular weight of 396.56 g/mol. Its IUPAC name is N-[4-(diethylamino)-2-methylphenyl]-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-(diethylamino)-2-methylphenyl]-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]methanesulfonamide
PubChem CID113157066
Molecular FormulaC19H32N4O3S
Molecular Weight396.56 g/mol
Exact Mass396.22
IUPAC NameN-[4-(diethylamino)-2-methylphenyl]-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]methanesulfonamide
SMILESCCN(CC)c1ccc(N(CC(=O)N2CCN(C)CC2)S(C)(=O)=O)c(C)c1
InChIInChI=1S/C19H32N4O3S/c1-6-21(7-2)17-8-9-18(16(3)14-17)23(27(5,25)26)15-19(24)22-12-10-20(4)11-13-22/h8-9,14H,6-7,10-13,15H2,1-5H3
InChIKeyQRMYYHMZQRMMKJ-UHFFFAOYSA-N
XLogP1.38
TPSA64.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.56
LogP ≤ 51.38
H-Bond Donors ≤ 50
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

N-[2-(azepan-1-yl)-2-oxoethyl]-N-[4-(diethylamino)phenyl]methanesulfonamide
CID 113156241
N-[4-(diethylamino)phenyl]-N-(2-oxo-2-piperidin-1-ylethyl)methanesulfonamide
CID 113156219
N-cyclopentyl-2-[4-(diethylamino)-2-methyl-N-methylsulfonylanilino]acetamide
CID 113157058
2-[4-(diethylamino)-2-methyl-N-methylsulfonylanilino]-N-(2-methylpropyl)acetamide
CID 113157055
N-(3,4-dimethoxyphenyl)-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]methanesulfonamide
CID 1085637
N-(3,4-dimethylphenyl)-N-(2-oxo-2-pyrrolidin-1-ylethyl)methanesulfonamide
CID 764239
methyl 2-[[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-methylsulfonylamino]benzoate
CID 113155867
methyl 4-[[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-methylsulfonylamino]benzoate
CID 113156021
N-(4-chloro-2-methylphenyl)-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]benzenesulfonamide
CID 51343656
ethyl 4-[2-(2,5-dimethyl-N-methylsulfonylanilino)acetyl]piperazine-1-carboxylate
CID 1085929
N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-N-(2-propan-2-yloxyphenyl)methanesulfonamide
CID 113155338
N-[2-[4-(2-hydroxybenzoyl)piperazin-1-yl]-2-oxoethyl]-N-(2-methylphenyl)methanesulfonamide
CID 55850341

Frequently Asked Questions

What is the IUPAC name of N-[4-(diethylamino)-2-methylphenyl]-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]methanesulfonamide?
The IUPAC name of N-[4-(diethylamino)-2-methylphenyl]-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]methanesulfonamide (CID 113157066) is N-[4-(diethylamino)-2-methylphenyl]-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]methanesulfonamide.
What is the SMILES notation for N-[4-(diethylamino)-2-methylphenyl]-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]methanesulfonamide?
The canonical SMILES for N-[4-(diethylamino)-2-methylphenyl]-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]methanesulfonamide is CCN(CC)c1ccc(N(CC(=O)N2CCN(C)CC2)S(C)(=O)=O)c(C)c1.
What is the InChIKey of N-[4-(diethylamino)-2-methylphenyl]-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]methanesulfonamide?
The InChIKey is QRMYYHMZQRMMKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N4O3S/c1-6-21(7-2)17-8-9-18(16(3)14-17)23(27(5,25)26)15-19(24)22-12-10-20(4)11-13-22/h8-9,14H,6-7,10-13,15H2,1-5H3.
What are the key properties of N-[4-(diethylamino)-2-methylphenyl]-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]methanesulfonamide?
N-[4-(diethylamino)-2-methylphenyl]-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]methanesulfonamide has a molecular weight of 396.56 g/mol, XLogP of 1.38, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(diethylamino)-2-methylphenyl]-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]methanesulfonamide is sourced from PubChem (CID 113157066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).