N-(2-aminoethyl)hexa-1,3,5-triene-3-sulfonamide

C8H14N2O2S — CID 90732079

IUPACN-(2-aminoethyl)hexa-1,3,5-triene-3-sulfonamide
SMILESC=CC=C(C=C)S(=O)(=O)NCCN
InChIInChI=1S/C8H14N2O2S/c1-3-5-8(4-2)13(11,12)10-7-6-9/h3-5,10H,1-2,6-7,9H2
InChIKeyIPHJMABRSFGJMY-UHFFFAOYSA-N
MW202.28 g/mol
LogP0.12
Rot. Bonds6

About N-(2-aminoethyl)hexa-1,3,5-triene-3-sulfonamide

N-(2-aminoethyl)hexa-1,3,5-triene-3-sulfonamide (PubChem CID 90732079) has the molecular formula C8H14N2O2S and a molecular weight of 202.28 g/mol. Its IUPAC name is N-(2-aminoethyl)hexa-1,3,5-triene-3-sulfonamide.

Molecular Properties

Compound NameN-(2-aminoethyl)hexa-1,3,5-triene-3-sulfonamide
PubChem CID90732079
Molecular FormulaC8H14N2O2S
Molecular Weight202.28 g/mol
Exact Mass202.08
IUPAC NameN-(2-aminoethyl)hexa-1,3,5-triene-3-sulfonamide
SMILESC=CC=C(C=C)S(=O)(=O)NCCN
InChIInChI=1S/C8H14N2O2S/c1-3-5-8(4-2)13(11,12)10-7-6-9/h3-5,10H,1-2,6-7,9H2
InChIKeyIPHJMABRSFGJMY-UHFFFAOYSA-N
XLogP0.12
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.28
LogP ≤ 50.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)hexa-1,3,5-triene-3-sulfonamide?
The IUPAC name of N-(2-aminoethyl)hexa-1,3,5-triene-3-sulfonamide (CID 90732079) is N-(2-aminoethyl)hexa-1,3,5-triene-3-sulfonamide.
What is the SMILES notation for N-(2-aminoethyl)hexa-1,3,5-triene-3-sulfonamide?
The canonical SMILES for N-(2-aminoethyl)hexa-1,3,5-triene-3-sulfonamide is C=CC=C(C=C)S(=O)(=O)NCCN.
What is the InChIKey of N-(2-aminoethyl)hexa-1,3,5-triene-3-sulfonamide?
The InChIKey is IPHJMABRSFGJMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2O2S/c1-3-5-8(4-2)13(11,12)10-7-6-9/h3-5,10H,1-2,6-7,9H2.
What are the key properties of N-(2-aminoethyl)hexa-1,3,5-triene-3-sulfonamide?
N-(2-aminoethyl)hexa-1,3,5-triene-3-sulfonamide has a molecular weight of 202.28 g/mol, XLogP of 0.12, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminoethyl)hexa-1,3,5-triene-3-sulfonamide is sourced from PubChem (CID 90732079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).