pentakis(N-methylacetamide);N-methylethanesulfonamide;bis(N-methylmethanesulfonamide);bis(N-methylpropanamide)

C30H76N10O13S3 — CID 162162754

IUPACpentakis(N-methylacetamide);N-methylethanesulfonamide;bis(N-methylmethanesulfonamide);bis(N-methylpropanamide)
SMILESCCC(=O)NC.CCC(=O)NC.CCS(=O)(=O)NC.CNC(C)=O.CNC(C)=O.CNC(C)=O.CNC(C)=O.CNC(C)=O.CNS(C)(=O)=O.CNS(C)(=O)=O
InChIInChI=1S/2C4H9NO.C3H9NO2S.5C3H7NO.2C2H7NO2S/c2*1-3-4(6)5-2;1-3-7(5,6)4-2;5*1-3(5)4-2;2*1-3-6(2,4)5/h2*3H2,1-2H3,(H,5,6);4H,3H2,1-2H3;5*1-2H3,(H,4,5);2*3H,1-2H3
InChIKeyZMSASLFEGMHRTH-UHFFFAOYSA-N
MW881.20 g/mol
LogP-3.07
Rot. Bonds6

About pentakis(N-methylacetamide);N-methylethanesulfonamide;bis(N-methylmethanesulfonamide);bis(N-methylpropanamide)

pentakis(N-methylacetamide);N-methylethanesulfonamide;bis(N-methylmethanesulfonamide);bis(N-methylpropanamide) (PubChem CID 162162754) has the molecular formula C30H76N10O13S3 and a molecular weight of 881.20 g/mol. Its IUPAC name is pentakis(N-methylacetamide);N-methylethanesulfonamide;bis(N-methylmethanesulfonamide);bis(N-methylpropanamide).

Molecular Properties

Compound Namepentakis(N-methylacetamide);N-methylethanesulfonamide;bis(N-methylmethanesulfonamide);bis(N-methylpropanamide)
PubChem CID162162754
Molecular FormulaC30H76N10O13S3
Molecular Weight881.20 g/mol
Exact Mass880.48
IUPAC Namepentakis(N-methylacetamide);N-methylethanesulfonamide;bis(N-methylmethanesulfonamide);bis(N-methylpropanamide)
SMILESCCC(=O)NC.CCC(=O)NC.CCS(=O)(=O)NC.CNC(C)=O.CNC(C)=O.CNC(C)=O.CNC(C)=O.CNC(C)=O.CNS(C)(=O)=O.CNS(C)(=O)=O
InChIInChI=1S/2C4H9NO.C3H9NO2S.5C3H7NO.2C2H7NO2S/c2*1-3-4(6)5-2;1-3-7(5,6)4-2;5*1-3(5)4-2;2*1-3-6(2,4)5/h2*3H2,1-2H3,(H,5,6);4H,3H2,1-2H3;5*1-2H3,(H,4,5);2*3H,1-2H3
InChIKeyZMSASLFEGMHRTH-UHFFFAOYSA-N
XLogP-3.07
TPSA342.21 Ų
H-Bond Donors10
H-Bond Acceptors13
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500881.20
LogP ≤ 5-3.07
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1013

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Related Compounds

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CID 54559321
N-methyl-2-methylsulfonylacetamide
CID 58808409
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CID 158104043
methane;N-methylacetamide
CID 169425645

Frequently Asked Questions

What is the IUPAC name of pentakis(N-methylacetamide);N-methylethanesulfonamide;bis(N-methylmethanesulfonamide);bis(N-methylpropanamide)?
The IUPAC name of pentakis(N-methylacetamide);N-methylethanesulfonamide;bis(N-methylmethanesulfonamide);bis(N-methylpropanamide) (CID 162162754) is pentakis(N-methylacetamide);N-methylethanesulfonamide;bis(N-methylmethanesulfonamide);bis(N-methylpropanamide).
What is the SMILES notation for pentakis(N-methylacetamide);N-methylethanesulfonamide;bis(N-methylmethanesulfonamide);bis(N-methylpropanamide)?
The canonical SMILES for pentakis(N-methylacetamide);N-methylethanesulfonamide;bis(N-methylmethanesulfonamide);bis(N-methylpropanamide) is CCC(=O)NC.CCC(=O)NC.CCS(=O)(=O)NC.CNC(C)=O.CNC(C)=O.CNC(C)=O.CNC(C)=O.CNC(C)=O.CNS(C)(=O)=O.CNS(C)(=O)=O.
What is the InChIKey of pentakis(N-methylacetamide);N-methylethanesulfonamide;bis(N-methylmethanesulfonamide);bis(N-methylpropanamide)?
The InChIKey is ZMSASLFEGMHRTH-UHFFFAOYSA-N. The full InChI is InChI=1S/2C4H9NO.C3H9NO2S.5C3H7NO.2C2H7NO2S/c2*1-3-4(6)5-2;1-3-7(5,6)4-2;5*1-3(5)4-2;2*1-3-6(2,4)5/h2*3H2,1-2H3,(H,5,6);4H,3H2,1-2H3;5*1-2H3,(H,4,5);2*3H,1-2H3.
What are the key properties of pentakis(N-methylacetamide);N-methylethanesulfonamide;bis(N-methylmethanesulfonamide);bis(N-methylpropanamide)?
pentakis(N-methylacetamide);N-methylethanesulfonamide;bis(N-methylmethanesulfonamide);bis(N-methylpropanamide) has a molecular weight of 881.20 g/mol, XLogP of -3.07, 6 rotatable bonds, 10 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for pentakis(N-methylacetamide);N-methylethanesulfonamide;bis(N-methylmethanesulfonamide);bis(N-methylpropanamide) is sourced from PubChem (CID 162162754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).