N-[(E)-1-(benzenesulfonyl)prop-1-en-2-yl]butan-1-amine

C13H19NO2S — CID 6383965

IUPACN-[(E)-1-(benzenesulfonyl)prop-1-en-2-yl]butan-1-amine
SMILESCCCCN/C(C)=C/S(=O)(=O)c1ccccc1
InChIInChI=1S/C13H19NO2S/c1-3-4-10-14-12(2)11-17(15,16)13-8-6-5-7-9-13/h5-9,11,14H,3-4,10H2,1-2H3/b12-11+
InChIKeyBVEYGSKVKHNRPK-VAWYXSNFSA-N
MW253.37 g/mol
LogP2.71
Rot. Bonds6

About N-[(E)-1-(benzenesulfonyl)prop-1-en-2-yl]butan-1-amine

N-[(E)-1-(benzenesulfonyl)prop-1-en-2-yl]butan-1-amine (PubChem CID 6383965) has the molecular formula C13H19NO2S and a molecular weight of 253.37 g/mol. Its IUPAC name is N-[(E)-1-(benzenesulfonyl)prop-1-en-2-yl]butan-1-amine.

Molecular Properties

Compound NameN-[(E)-1-(benzenesulfonyl)prop-1-en-2-yl]butan-1-amine
PubChem CID6383965
Molecular FormulaC13H19NO2S
Molecular Weight253.37 g/mol
Exact Mass253.11
IUPAC NameN-[(E)-1-(benzenesulfonyl)prop-1-en-2-yl]butan-1-amine
SMILESCCCCN/C(C)=C/S(=O)(=O)c1ccccc1
InChIInChI=1S/C13H19NO2S/c1-3-4-10-14-12(2)11-17(15,16)13-8-6-5-7-9-13/h5-9,11,14H,3-4,10H2,1-2H3/b12-11+
InChIKeyBVEYGSKVKHNRPK-VAWYXSNFSA-N
XLogP2.71
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 102026404
3-(octylamino)-1-phenylbut-2-en-1-one
CID 68524139
(Z)-1-(benzenesulfonyl)-2-phenylundec-1-en-3-ol
CID 135077156
(Z)-1-(butylamino)-2-phenylethenol
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CID 106120590
benzenesulfonic acid;nonane
CID 158294552

Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-(benzenesulfonyl)prop-1-en-2-yl]butan-1-amine?
The IUPAC name of N-[(E)-1-(benzenesulfonyl)prop-1-en-2-yl]butan-1-amine (CID 6383965) is N-[(E)-1-(benzenesulfonyl)prop-1-en-2-yl]butan-1-amine.
What is the SMILES notation for N-[(E)-1-(benzenesulfonyl)prop-1-en-2-yl]butan-1-amine?
The canonical SMILES for N-[(E)-1-(benzenesulfonyl)prop-1-en-2-yl]butan-1-amine is CCCCN/C(C)=C/S(=O)(=O)c1ccccc1.
What is the InChIKey of N-[(E)-1-(benzenesulfonyl)prop-1-en-2-yl]butan-1-amine?
The InChIKey is BVEYGSKVKHNRPK-VAWYXSNFSA-N. The full InChI is InChI=1S/C13H19NO2S/c1-3-4-10-14-12(2)11-17(15,16)13-8-6-5-7-9-13/h5-9,11,14H,3-4,10H2,1-2H3/b12-11+.
What are the key properties of N-[(E)-1-(benzenesulfonyl)prop-1-en-2-yl]butan-1-amine?
N-[(E)-1-(benzenesulfonyl)prop-1-en-2-yl]butan-1-amine has a molecular weight of 253.37 g/mol, XLogP of 2.71, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-(benzenesulfonyl)prop-1-en-2-yl]butan-1-amine is sourced from PubChem (CID 6383965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).