N-(2,5-dimethylphenyl)-N-[(2S)-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]methanesulfonamide

C18H29N3O3S — CID 95118984

IUPACN-(2,5-dimethylphenyl)-N-[(2S)-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]methanesulfonamide
SMILESCC[C@@H](C(=O)N1CCN(C)CC1)N(c1cc(C)ccc1C)S(C)(=O)=O
InChIInChI=1S/C18H29N3O3S/c1-6-16(18(22)20-11-9-19(4)10-12-20)21(25(5,23)24)17-13-14(2)7-8-15(17)3/h7-8,13,16H,6,9-12H2,1-5H3/t16-/m0/s1
InChIKeyUCZUPAMMMCEPPI-INIZCTEOSA-N
MW367.52 g/mol
LogP1.62
Rot. Bonds5

About N-(2,5-dimethylphenyl)-N-[(2S)-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]methanesulfonamide

N-(2,5-dimethylphenyl)-N-[(2S)-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]methanesulfonamide (PubChem CID 95118984) has the molecular formula C18H29N3O3S and a molecular weight of 367.52 g/mol. Its IUPAC name is N-(2,5-dimethylphenyl)-N-[(2S)-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]methanesulfonamide.

Molecular Properties

Compound NameN-(2,5-dimethylphenyl)-N-[(2S)-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]methanesulfonamide
PubChem CID95118984
Molecular FormulaC18H29N3O3S
Molecular Weight367.52 g/mol
Exact Mass367.19
IUPAC NameN-(2,5-dimethylphenyl)-N-[(2S)-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]methanesulfonamide
SMILESCC[C@@H](C(=O)N1CCN(C)CC1)N(c1cc(C)ccc1C)S(C)(=O)=O
InChIInChI=1S/C18H29N3O3S/c1-6-16(18(22)20-11-9-19(4)10-12-20)21(25(5,23)24)17-13-14(2)7-8-15(17)3/h7-8,13,16H,6,9-12H2,1-5H3/t16-/m0/s1
InChIKeyUCZUPAMMMCEPPI-INIZCTEOSA-N
XLogP1.62
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.52
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2,5-dimethylphenyl)-N-[1-[4-(4-fluorophenyl)piperazin-1-yl]-1-oxobutan-2-yl]methanesulfonamide
CID 132674278
(2S)-2-(2,5-dimethyl-N-methylsulfonylanilino)-N-[3-(4-methylpiperazin-1-yl)propyl]propanamide
CID 92764890
N-(3-methylphenyl)-N-[(2S)-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]methanesulfonamide
CID 95118898
methyl 1-[2-(5-chloro-2-methyl-N-methylsulfonylanilino)butanoyl]piperidine-4-carboxylate
CID 132669123
(2S)-2-(2,5-dimethyl-N-methylsulfonylanilino)-N-(4-piperidin-1-ylphenyl)butanamide
CID 100515418
N-(4-chlorophenyl)-2-(2,5-dimethyl-N-methylsulfonylanilino)butanamide
CID 132660106
N-(2,5-dimethylphenyl)-N-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]methanesulfonamide
CID 53287788
2-(2,5-dimethyl-N-methylsulfonylanilino)-N-[1-(2,4,5-trimethylphenyl)ethyl]butanamide
CID 133220281
2-(2,5-dimethyl-N-methylsulfonylanilino)-N-[2-(2,5-dimethylphenoxy)ethyl]butanamide
CID 133166143
(2S)-2-(2,5-dimethyl-N-methylsulfonylanilino)-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]butanamide
CID 125080157
(2S)-2-(2,5-dimethyl-N-methylsulfonylanilino)-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]butanamide
CID 125084858
2-(2,5-dimethyl-N-methylsulfonylanilino)-N-[(4-fluorophenyl)methyl]butanamide
CID 132659636

Frequently Asked Questions

What is the IUPAC name of N-(2,5-dimethylphenyl)-N-[(2S)-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]methanesulfonamide?
The IUPAC name of N-(2,5-dimethylphenyl)-N-[(2S)-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]methanesulfonamide (CID 95118984) is N-(2,5-dimethylphenyl)-N-[(2S)-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]methanesulfonamide.
What is the SMILES notation for N-(2,5-dimethylphenyl)-N-[(2S)-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]methanesulfonamide?
The canonical SMILES for N-(2,5-dimethylphenyl)-N-[(2S)-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]methanesulfonamide is CC[C@@H](C(=O)N1CCN(C)CC1)N(c1cc(C)ccc1C)S(C)(=O)=O.
What is the InChIKey of N-(2,5-dimethylphenyl)-N-[(2S)-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]methanesulfonamide?
The InChIKey is UCZUPAMMMCEPPI-INIZCTEOSA-N. The full InChI is InChI=1S/C18H29N3O3S/c1-6-16(18(22)20-11-9-19(4)10-12-20)21(25(5,23)24)17-13-14(2)7-8-15(17)3/h7-8,13,16H,6,9-12H2,1-5H3/t16-/m0/s1.
What are the key properties of N-(2,5-dimethylphenyl)-N-[(2S)-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]methanesulfonamide?
N-(2,5-dimethylphenyl)-N-[(2S)-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]methanesulfonamide has a molecular weight of 367.52 g/mol, XLogP of 1.62, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-dimethylphenyl)-N-[(2S)-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]methanesulfonamide is sourced from PubChem (CID 95118984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).