N,N-diethylethanamine;1-methyl-4-propylsulfonylbenzene

C16H29NO2S — CID 90732645

IUPACN,N-diethylethanamine;1-methyl-4-propylsulfonylbenzene
SMILESCCCS(=O)(=O)c1ccc(C)cc1.CCN(CC)CC
InChIInChI=1S/C10H14O2S.C6H15N/c1-3-8-13(11,12)10-6-4-9(2)5-7-10;1-4-7(5-2)6-3/h4-7H,3,8H2,1-2H3;4-6H2,1-3H3
InChIKeyCOYQVAAHWWGJKJ-UHFFFAOYSA-N
MW299.48 g/mol
LogP3.53
Rot. Bonds6

About N,N-diethylethanamine;1-methyl-4-propylsulfonylbenzene

N,N-diethylethanamine;1-methyl-4-propylsulfonylbenzene (PubChem CID 90732645) has the molecular formula C16H29NO2S and a molecular weight of 299.48 g/mol. Its IUPAC name is N,N-diethylethanamine;1-methyl-4-propylsulfonylbenzene.

Molecular Properties

Compound NameN,N-diethylethanamine;1-methyl-4-propylsulfonylbenzene
PubChem CID90732645
Molecular FormulaC16H29NO2S
Molecular Weight299.48 g/mol
Exact Mass299.19
IUPAC NameN,N-diethylethanamine;1-methyl-4-propylsulfonylbenzene
SMILESCCCS(=O)(=O)c1ccc(C)cc1.CCN(CC)CC
InChIInChI=1S/C10H14O2S.C6H15N/c1-3-8-13(11,12)10-6-4-9(2)5-7-10;1-4-7(5-2)6-3/h4-7H,3,8H2,1-2H3;4-6H2,1-3H3
InChIKeyCOYQVAAHWWGJKJ-UHFFFAOYSA-N
XLogP3.53
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.48
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethane;1-ethylsulfonyl-4-methylbenzene
CID 142583091
1-methyl-4-[19-(4-methylphenyl)sulfonylnonadecylsulfonyl]benzene
CID 67740848
1-methyl-4-[16-(4-methylphenyl)sulfonylhexadecylsulfonyl]benzene
CID 67740861
N-[(4-methylphenyl)methyl]-4-propylsulfonylaniline
CID 43453453
4-propylsulfonylbenzenesulfonic acid
CID 163962227
bis(N,N-diethylethanamine);1,4-xylene;dihydrochloride
CID 173431091
2-(4-methylphenyl)sulfonylethanesulfonic acid
CID 21412922
ethane;(4-methylphenyl)sulfonylmethylazanium
CID 145005108
(4-propylsulfonylphenyl)methanamine
CID 57438061
1-methyl-4-(3-methylheptylsulfonyl)benzene
CID 131995099
N-ethyl-N-(4-propylsulfonylphenyl)acetamide
CID 110172517
N,N-bis[(4-methylphenyl)sulfonylmethyl]hexan-1-amine
CID 3747253

Frequently Asked Questions

What is the IUPAC name of N,N-diethylethanamine;1-methyl-4-propylsulfonylbenzene?
The IUPAC name of N,N-diethylethanamine;1-methyl-4-propylsulfonylbenzene (CID 90732645) is N,N-diethylethanamine;1-methyl-4-propylsulfonylbenzene.
What is the SMILES notation for N,N-diethylethanamine;1-methyl-4-propylsulfonylbenzene?
The canonical SMILES for N,N-diethylethanamine;1-methyl-4-propylsulfonylbenzene is CCCS(=O)(=O)c1ccc(C)cc1.CCN(CC)CC.
What is the InChIKey of N,N-diethylethanamine;1-methyl-4-propylsulfonylbenzene?
The InChIKey is COYQVAAHWWGJKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O2S.C6H15N/c1-3-8-13(11,12)10-6-4-9(2)5-7-10;1-4-7(5-2)6-3/h4-7H,3,8H2,1-2H3;4-6H2,1-3H3.
What are the key properties of N,N-diethylethanamine;1-methyl-4-propylsulfonylbenzene?
N,N-diethylethanamine;1-methyl-4-propylsulfonylbenzene has a molecular weight of 299.48 g/mol, XLogP of 3.53, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethylethanamine;1-methyl-4-propylsulfonylbenzene is sourced from PubChem (CID 90732645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).