(3E,6S)-6-methyl-8-(methylamino)octa-1,3-diene-3-sulfonamide

C10H20N2O2S — CID 89073975

IUPAC(3E,6S)-6-methyl-8-(methylamino)octa-1,3-diene-3-sulfonamide
SMILESC=C/C(=C\C[C@H](C)CCNC)S(N)(=O)=O
InChIInChI=1S/C10H20N2O2S/c1-4-10(15(11,13)14)6-5-9(2)7-8-12-3/h4,6,9,12H,1,5,7-8H2,2-3H3,(H2,11,13,14)/b10-6+/t9-/m0/s1
InChIKeyKKCKAABIOYOJJG-CMWXKVOJSA-N
MW232.35 g/mol
LogP0.98
Rot. Bonds7

About (3E,6S)-6-methyl-8-(methylamino)octa-1,3-diene-3-sulfonamide

(3E,6S)-6-methyl-8-(methylamino)octa-1,3-diene-3-sulfonamide (PubChem CID 89073975) has the molecular formula C10H20N2O2S and a molecular weight of 232.35 g/mol. Its IUPAC name is (3E,6S)-6-methyl-8-(methylamino)octa-1,3-diene-3-sulfonamide.

Molecular Properties

Compound Name(3E,6S)-6-methyl-8-(methylamino)octa-1,3-diene-3-sulfonamide
PubChem CID89073975
Molecular FormulaC10H20N2O2S
Molecular Weight232.35 g/mol
Exact Mass232.12
IUPAC Name(3E,6S)-6-methyl-8-(methylamino)octa-1,3-diene-3-sulfonamide
SMILESC=C/C(=C\C[C@H](C)CCNC)S(N)(=O)=O
InChIInChI=1S/C10H20N2O2S/c1-4-10(15(11,13)14)6-5-9(2)7-8-12-3/h4,6,9,12H,1,5,7-8H2,2-3H3,(H2,11,13,14)/b10-6+/t9-/m0/s1
InChIKeyKKCKAABIOYOJJG-CMWXKVOJSA-N
XLogP0.98
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.35
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

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CID 129171297
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CID 143299852
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CID 152780338
CID 152780338
CID 163862920
CID 163862920
CID 164165792
CID 164165792
CID 43551764
CID 43551764
CID 61902709
CID 61902709
CID 61950766
CID 61950766
CID 61950771
CID 61950771

Frequently Asked Questions

What is the IUPAC name of (3E,6S)-6-methyl-8-(methylamino)octa-1,3-diene-3-sulfonamide?
The IUPAC name of (3E,6S)-6-methyl-8-(methylamino)octa-1,3-diene-3-sulfonamide (CID 89073975) is (3E,6S)-6-methyl-8-(methylamino)octa-1,3-diene-3-sulfonamide.
What is the SMILES notation for (3E,6S)-6-methyl-8-(methylamino)octa-1,3-diene-3-sulfonamide?
The canonical SMILES for (3E,6S)-6-methyl-8-(methylamino)octa-1,3-diene-3-sulfonamide is C=C/C(=C\C[C@H](C)CCNC)S(N)(=O)=O.
What is the InChIKey of (3E,6S)-6-methyl-8-(methylamino)octa-1,3-diene-3-sulfonamide?
The InChIKey is KKCKAABIOYOJJG-CMWXKVOJSA-N. The full InChI is InChI=1S/C10H20N2O2S/c1-4-10(15(11,13)14)6-5-9(2)7-8-12-3/h4,6,9,12H,1,5,7-8H2,2-3H3,(H2,11,13,14)/b10-6+/t9-/m0/s1.
What are the key properties of (3E,6S)-6-methyl-8-(methylamino)octa-1,3-diene-3-sulfonamide?
(3E,6S)-6-methyl-8-(methylamino)octa-1,3-diene-3-sulfonamide has a molecular weight of 232.35 g/mol, XLogP of 0.98, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,6S)-6-methyl-8-(methylamino)octa-1,3-diene-3-sulfonamide is sourced from PubChem (CID 89073975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).