N-[(3S)-4-methylhepta-4,6-dien-3-yl]butane-1-sulfonamide

C12H23NO2S — CID 90955040

IUPACN-[(3S)-4-methylhepta-4,6-dien-3-yl]butane-1-sulfonamide
SMILESC=CC=C(C)[C@H](CC)NS(=O)(=O)CCCC
InChIInChI=1S/C12H23NO2S/c1-5-8-10-16(14,15)13-12(7-3)11(4)9-6-2/h6,9,12-13H,2,5,7-8,10H2,1,3-4H3/t12-/m0/s1
InChIKeyLCQUYZHOZIPYFJ-LBPRGKRZSA-N
MW245.39 g/mol
LogP2.62
Rot. Bonds8

About N-[(3S)-4-methylhepta-4,6-dien-3-yl]butane-1-sulfonamide

N-[(3S)-4-methylhepta-4,6-dien-3-yl]butane-1-sulfonamide (PubChem CID 90955040) has the molecular formula C12H23NO2S and a molecular weight of 245.39 g/mol. Its IUPAC name is N-[(3S)-4-methylhepta-4,6-dien-3-yl]butane-1-sulfonamide.

Molecular Properties

Compound NameN-[(3S)-4-methylhepta-4,6-dien-3-yl]butane-1-sulfonamide
PubChem CID90955040
Molecular FormulaC12H23NO2S
Molecular Weight245.39 g/mol
Exact Mass245.14
IUPAC NameN-[(3S)-4-methylhepta-4,6-dien-3-yl]butane-1-sulfonamide
SMILESC=CC=C(C)[C@H](CC)NS(=O)(=O)CCCC
InChIInChI=1S/C12H23NO2S/c1-5-8-10-16(14,15)13-12(7-3)11(4)9-6-2/h6,9,12-13H,2,5,7-8,10H2,1,3-4H3/t12-/m0/s1
InChIKeyLCQUYZHOZIPYFJ-LBPRGKRZSA-N
XLogP2.62
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.39
LogP ≤ 52.62
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

5-prop-1-en-2-yl-N-(1,1,1-trifluoropropan-2-yl)octa-2,4,6-triene-4-sulfonamide
CID 123347096
(4E)-3-fluoro-2-methyl-N-propan-2-ylhexa-1,4-diene-3-sulfonamide
CID 169660508
N-2,7-octadienyl-n-butanesulfonamide
CID 129812590
N-(5-methylhex-4-enyl)butane-1-sulfonamide
CID 138967449
(2Z,4Z)-N-[(1R)-1-(4-fluorocyclohepta-1,3,6-trien-1-yl)ethyl]hepta-2,4,6-triene-1-sulfonamide
CID 142953292
N-[(3Z,5Z)-3-(fluoromethyl)octa-3,5-dienyl]ethanesulfonamide
CID 143860161
N-[(4E)-4-methylhepta-4,6-dien-3-yl]butane-1-sulfonamide
CID 21034842
N-[(3S,4E)-4-methylhepta-4,6-dien-3-yl]butane-1-sulfonamide
CID 58597073
N-propan-2-ylcyclopent-3-ene-1-sulfonamide
CID 59844514
4-methyl-N-propylcyclohexa-2,4-diene-1-sulfonamide
CID 68052803
(1S)-1-(1-ethylsulfonyl-2H-pyridin-4-yl)but-3-en-1-amine
CID 68566520
(1S)-1-(1-ethylsulfonyl-2H-pyridin-4-yl)propan-1-amine
CID 68567252

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-4-methylhepta-4,6-dien-3-yl]butane-1-sulfonamide?
The IUPAC name of N-[(3S)-4-methylhepta-4,6-dien-3-yl]butane-1-sulfonamide (CID 90955040) is N-[(3S)-4-methylhepta-4,6-dien-3-yl]butane-1-sulfonamide.
What is the SMILES notation for N-[(3S)-4-methylhepta-4,6-dien-3-yl]butane-1-sulfonamide?
The canonical SMILES for N-[(3S)-4-methylhepta-4,6-dien-3-yl]butane-1-sulfonamide is C=CC=C(C)[C@H](CC)NS(=O)(=O)CCCC.
What is the InChIKey of N-[(3S)-4-methylhepta-4,6-dien-3-yl]butane-1-sulfonamide?
The InChIKey is LCQUYZHOZIPYFJ-LBPRGKRZSA-N. The full InChI is InChI=1S/C12H23NO2S/c1-5-8-10-16(14,15)13-12(7-3)11(4)9-6-2/h6,9,12-13H,2,5,7-8,10H2,1,3-4H3/t12-/m0/s1.
What are the key properties of N-[(3S)-4-methylhepta-4,6-dien-3-yl]butane-1-sulfonamide?
N-[(3S)-4-methylhepta-4,6-dien-3-yl]butane-1-sulfonamide has a molecular weight of 245.39 g/mol, XLogP of 2.62, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-4-methylhepta-4,6-dien-3-yl]butane-1-sulfonamide is sourced from PubChem (CID 90955040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).