(E,1S)-1-cyclopentyl-3-methylsulfonylprop-2-en-1-amine;4-methylbenzenesulfonic acid

C16H25NO5S2 — CID 176508732

IUPAC(E,1S)-1-cyclopentyl-3-methylsulfonylprop-2-en-1-amine;4-methylbenzenesulfonic acid
SMILESCS(=O)(=O)/C=C/[C@@H](N)C1CCCC1.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C9H17NO2S.C7H8O3S/c1-13(11,12)7-6-9(10)8-4-2-3-5-8;1-6-2-4-7(5-3-6)11(8,9)10/h6-9H,2-5,10H2,1H3;2-5H,1H3,(H,8,9,10)/b7-6+;/t9-;/m1./s1
InChIKeyXNRJRLJJQIVSOK-XOVUMQPXSA-N
MW375.51 g/mol
LogP2.30
Rot. Bonds4

About (E,1S)-1-cyclopentyl-3-methylsulfonylprop-2-en-1-amine;4-methylbenzenesulfonic acid

(E,1S)-1-cyclopentyl-3-methylsulfonylprop-2-en-1-amine;4-methylbenzenesulfonic acid (PubChem CID 176508732) has the molecular formula C16H25NO5S2 and a molecular weight of 375.51 g/mol. Its IUPAC name is (E,1S)-1-cyclopentyl-3-methylsulfonylprop-2-en-1-amine;4-methylbenzenesulfonic acid.

Molecular Properties

Compound Name(E,1S)-1-cyclopentyl-3-methylsulfonylprop-2-en-1-amine;4-methylbenzenesulfonic acid
PubChem CID176508732
Molecular FormulaC16H25NO5S2
Molecular Weight375.51 g/mol
Exact Mass375.12
IUPAC Name(E,1S)-1-cyclopentyl-3-methylsulfonylprop-2-en-1-amine;4-methylbenzenesulfonic acid
SMILESCS(=O)(=O)/C=C/[C@@H](N)C1CCCC1.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C9H17NO2S.C7H8O3S/c1-13(11,12)7-6-9(10)8-4-2-3-5-8;1-6-2-4-7(5-3-6)11(8,9)10/h6-9H,2-5,10H2,1H3;2-5H,1H3,(H,8,9,10)/b7-6+;/t9-;/m1./s1
InChIKeyXNRJRLJJQIVSOK-XOVUMQPXSA-N
XLogP2.30
TPSA114.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.51
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

(E,1R)-1-cyclopropyl-3-methylsulfonylprop-2-en-1-amine;4-methylbenzenesulfonic acid
CID 176508725
bis(cyclopentane);bis(4-methylbenzenesulfonic acid);titanium(2+)
CID 23230882
cyclohexyl(phenyl)methanesulfonic acid;4-methylbenzenesulfonic acid
CID 162323448
4-methylbenzenesulfonic acid
CID 157221593
4-(1-cyclohexylethyl)benzenesulfonic acid
CID 172833290
4-methylbenzenesulfonic acid;hydrobromide
CID 87724042
λ2-stannane;4-methylbenzenesulfonic acid
CID 173313269
CID 6371597
CID 6371597
azane;4-methylbenzenesulfonic acid;hydrate
CID 87973171
(125I)iodomethane;4-methylbenzenesulfonic acid
CID 158752448
methanol;4-methylbenzenesulfonic acid;nickel
CID 162157785
benzene;4-methylbenzenesulfonic acid
CID 22637252

Frequently Asked Questions

What is the IUPAC name of (E,1S)-1-cyclopentyl-3-methylsulfonylprop-2-en-1-amine;4-methylbenzenesulfonic acid?
The IUPAC name of (E,1S)-1-cyclopentyl-3-methylsulfonylprop-2-en-1-amine;4-methylbenzenesulfonic acid (CID 176508732) is (E,1S)-1-cyclopentyl-3-methylsulfonylprop-2-en-1-amine;4-methylbenzenesulfonic acid.
What is the SMILES notation for (E,1S)-1-cyclopentyl-3-methylsulfonylprop-2-en-1-amine;4-methylbenzenesulfonic acid?
The canonical SMILES for (E,1S)-1-cyclopentyl-3-methylsulfonylprop-2-en-1-amine;4-methylbenzenesulfonic acid is CS(=O)(=O)/C=C/[C@@H](N)C1CCCC1.Cc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of (E,1S)-1-cyclopentyl-3-methylsulfonylprop-2-en-1-amine;4-methylbenzenesulfonic acid?
The InChIKey is XNRJRLJJQIVSOK-XOVUMQPXSA-N. The full InChI is InChI=1S/C9H17NO2S.C7H8O3S/c1-13(11,12)7-6-9(10)8-4-2-3-5-8;1-6-2-4-7(5-3-6)11(8,9)10/h6-9H,2-5,10H2,1H3;2-5H,1H3,(H,8,9,10)/b7-6+;/t9-;/m1./s1.
What are the key properties of (E,1S)-1-cyclopentyl-3-methylsulfonylprop-2-en-1-amine;4-methylbenzenesulfonic acid?
(E,1S)-1-cyclopentyl-3-methylsulfonylprop-2-en-1-amine;4-methylbenzenesulfonic acid has a molecular weight of 375.51 g/mol, XLogP of 2.30, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E,1S)-1-cyclopentyl-3-methylsulfonylprop-2-en-1-amine;4-methylbenzenesulfonic acid is sourced from PubChem (CID 176508732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).