N-methylhepta-1,3,5-triene-4-sulfonamide

C8H13NO2S — CID 123396879

IUPACN-methylhepta-1,3,5-triene-4-sulfonamide
SMILESC=CC=C(C=CC)S(=O)(=O)NC
InChIInChI=1S/C8H13NO2S/c1-4-6-8(7-5-2)12(10,11)9-3/h4-7,9H,1H2,2-3H3
InChIKeyQDMUSQHOOROZIS-UHFFFAOYSA-N
MW187.26 g/mol
LogP1.18
Rot. Bonds4

About N-methylhepta-1,3,5-triene-4-sulfonamide

N-methylhepta-1,3,5-triene-4-sulfonamide (PubChem CID 123396879) has the molecular formula C8H13NO2S and a molecular weight of 187.26 g/mol. Its IUPAC name is N-methylhepta-1,3,5-triene-4-sulfonamide.

Molecular Properties

Compound NameN-methylhepta-1,3,5-triene-4-sulfonamide
PubChem CID123396879
Molecular FormulaC8H13NO2S
Molecular Weight187.26 g/mol
Exact Mass187.07
IUPAC NameN-methylhepta-1,3,5-triene-4-sulfonamide
SMILESC=CC=C(C=CC)S(=O)(=O)NC
InChIInChI=1S/C8H13NO2S/c1-4-6-8(7-5-2)12(10,11)9-3/h4-7,9H,1H2,2-3H3
InChIKeyQDMUSQHOOROZIS-UHFFFAOYSA-N
XLogP1.18
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.26
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[(3E,5Z)-hepta-1,3,5-trien-4-yl]-trihydroxy-λ4-sulfane
CID 172576373
(3E,5Z)-4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]sulfonylhepta-1,3,5-triene
CID 134243944
(3E,5Z)-N-[(2E,4Z)-hepta-2,4,6-trien-3-yl]octa-1,3,5,7-tetraene-4-sulfonamide
CID 139472808
4-ethenyl-5-ethylideneocta-1,3,6-triene
CID 123583886
N-[dihydroxy-[(3E,5Z)-7-methylocta-1,3,5-trien-4-yl]-λ4-sulfanyl]methanamine
CID 142228722
ethane;(3E,6E)-4-ethenyl-6-[(Z)-prop-1-enyl]nona-1,3,6,8-tetraen-5-one
CID 142285678
methyl 2-prop-1-enylpenta-2,4-dienoate
CID 123933985
(3E,5Z)-N-iodohepta-1,3,5-trien-4-amine
CID 144727165
N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]thiohydroxylamine
CID 143724474
(3Z,5Z)-hepta-1,3,5-trien-4-amine
CID 171106725
(3E,5Z)-octa-1,3,5-triene-4-sulfonic acid
CID 89312576
(2Z,4E)-7-methyl-N-[(2E)-2-(thiophen-2-ylmethylideneamino)penta-2,4-dienyl]octa-2,4,6-triene-4-sulfonamide
CID 144997375

Frequently Asked Questions

What is the IUPAC name of N-methylhepta-1,3,5-triene-4-sulfonamide?
The IUPAC name of N-methylhepta-1,3,5-triene-4-sulfonamide (CID 123396879) is N-methylhepta-1,3,5-triene-4-sulfonamide.
What is the SMILES notation for N-methylhepta-1,3,5-triene-4-sulfonamide?
The canonical SMILES for N-methylhepta-1,3,5-triene-4-sulfonamide is C=CC=C(C=CC)S(=O)(=O)NC.
What is the InChIKey of N-methylhepta-1,3,5-triene-4-sulfonamide?
The InChIKey is QDMUSQHOOROZIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO2S/c1-4-6-8(7-5-2)12(10,11)9-3/h4-7,9H,1H2,2-3H3.
What are the key properties of N-methylhepta-1,3,5-triene-4-sulfonamide?
N-methylhepta-1,3,5-triene-4-sulfonamide has a molecular weight of 187.26 g/mol, XLogP of 1.18, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-methylhepta-1,3,5-triene-4-sulfonamide is sourced from PubChem (CID 123396879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).