N-[2-[butan-2-yl(methylsulfonyl)amino]ethyl]-3,4-dimethylbenzamide

C16H26N2O3S — CID 113065594

IUPACN-[2-[butan-2-yl(methylsulfonyl)amino]ethyl]-3,4-dimethylbenzamide
SMILESCCC(C)N(CCNC(=O)c1ccc(C)c(C)c1)S(C)(=O)=O
InChIInChI=1S/C16H26N2O3S/c1-6-14(4)18(22(5,20)21)10-9-17-16(19)15-8-7-12(2)13(3)11-15/h7-8,11,14H,6,9-10H2,1-5H3,(H,17,19)
InChIKeyZFCSXKWPPPTMKQ-UHFFFAOYSA-N
MW326.46 g/mol
LogP2.09
Rot. Bonds7

About N-[2-[butan-2-yl(methylsulfonyl)amino]ethyl]-3,4-dimethylbenzamide

N-[2-[butan-2-yl(methylsulfonyl)amino]ethyl]-3,4-dimethylbenzamide (PubChem CID 113065594) has the molecular formula C16H26N2O3S and a molecular weight of 326.46 g/mol. Its IUPAC name is N-[2-[butan-2-yl(methylsulfonyl)amino]ethyl]-3,4-dimethylbenzamide.

Molecular Properties

Compound NameN-[2-[butan-2-yl(methylsulfonyl)amino]ethyl]-3,4-dimethylbenzamide
PubChem CID113065594
Molecular FormulaC16H26N2O3S
Molecular Weight326.46 g/mol
Exact Mass326.17
IUPAC NameN-[2-[butan-2-yl(methylsulfonyl)amino]ethyl]-3,4-dimethylbenzamide
SMILESCCC(C)N(CCNC(=O)c1ccc(C)c(C)c1)S(C)(=O)=O
InChIInChI=1S/C16H26N2O3S/c1-6-14(4)18(22(5,20)21)10-9-17-16(19)15-8-7-12(2)13(3)11-15/h7-8,11,14H,6,9-10H2,1-5H3,(H,17,19)
InChIKeyZFCSXKWPPPTMKQ-UHFFFAOYSA-N
XLogP2.09
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.46
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-[2-(dimethylamino)ethyl-methylsulfonylamino]ethyl]-3,4-dimethylbenzamide
CID 113066246
3,4-dimethoxy-N-[2-[methylsulfonyl(propan-2-yl)amino]ethyl]benzamide
CID 113064982
3,4-dichloro-N-[2-[methylsulfonyl(propan-2-yl)amino]ethyl]benzamide
CID 113064977
N-[2-(3,5-dimethyl-N-methylsulfonylanilino)ethyl]-3,4-dimethylbenzamide
CID 113068983
3,4-dimethyl-N-[2-(N-methylsulfonyl-2-propan-2-ylanilino)ethyl]benzamide
CID 113069362
N-[2-[2-[di(propan-2-yl)amino]ethylamino]-2-oxoethyl]-3,4-dimethylbenzamide
CID 18160821
N-[2-[4-(dimethylamino)-N-methylsulfonylanilino]ethyl]-3,4-dimethylbenzamide
CID 113071294
3,4-dimethyl-N-[2-(2-methyl-N-methylsulfonylanilino)ethyl]benzamide
CID 113068544
N-[2-(5-chloro-2-methyl-N-methylsulfonylanilino)ethyl]-3,4-dimethylbenzamide
CID 113070047
N-[2-(2-fluoro-N-methylsulfonylanilino)ethyl]-3,4-dimethylbenzamide
CID 113069673
4-methyl-N-[2-[methylsulfonyl(1-phenylethyl)amino]ethyl]benzamide
CID 113066828
3-methoxy-N-[2-[methylsulfonyl(propan-2-yl)amino]ethyl]benzamide
CID 113064974

Frequently Asked Questions

What is the IUPAC name of N-[2-[butan-2-yl(methylsulfonyl)amino]ethyl]-3,4-dimethylbenzamide?
The IUPAC name of N-[2-[butan-2-yl(methylsulfonyl)amino]ethyl]-3,4-dimethylbenzamide (CID 113065594) is N-[2-[butan-2-yl(methylsulfonyl)amino]ethyl]-3,4-dimethylbenzamide.
What is the SMILES notation for N-[2-[butan-2-yl(methylsulfonyl)amino]ethyl]-3,4-dimethylbenzamide?
The canonical SMILES for N-[2-[butan-2-yl(methylsulfonyl)amino]ethyl]-3,4-dimethylbenzamide is CCC(C)N(CCNC(=O)c1ccc(C)c(C)c1)S(C)(=O)=O.
What is the InChIKey of N-[2-[butan-2-yl(methylsulfonyl)amino]ethyl]-3,4-dimethylbenzamide?
The InChIKey is ZFCSXKWPPPTMKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O3S/c1-6-14(4)18(22(5,20)21)10-9-17-16(19)15-8-7-12(2)13(3)11-15/h7-8,11,14H,6,9-10H2,1-5H3,(H,17,19).
What are the key properties of N-[2-[butan-2-yl(methylsulfonyl)amino]ethyl]-3,4-dimethylbenzamide?
N-[2-[butan-2-yl(methylsulfonyl)amino]ethyl]-3,4-dimethylbenzamide has a molecular weight of 326.46 g/mol, XLogP of 2.09, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[butan-2-yl(methylsulfonyl)amino]ethyl]-3,4-dimethylbenzamide is sourced from PubChem (CID 113065594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).