(3S)-1-[(2R,3S)-3-methylhex-5-en-2-yl]-N-propan-2-ylpyrrolidine-3-sulfonamide

C14H28N2O2S — CID 98891683

IUPAC(3S)-1-[(2R,3S)-3-methylhex-5-en-2-yl]-N-propan-2-ylpyrrolidine-3-sulfonamide
SMILESC=CC[C@H](C)[C@@H](C)N1CC[C@H](S(=O)(=O)NC(C)C)C1
InChIInChI=1S/C14H28N2O2S/c1-6-7-12(4)13(5)16-9-8-14(10-16)19(17,18)15-11(2)3/h6,11-15H,1,7-10H2,2-5H3/t12-,13+,14-/m0/s1
InChIKeyPNQXXYLZIZHBSE-MJBXVCDLSA-N
MW288.46 g/mol
LogP1.99
Rot. Bonds7

About (3S)-1-[(2R,3S)-3-methylhex-5-en-2-yl]-N-propan-2-ylpyrrolidine-3-sulfonamide

(3S)-1-[(2R,3S)-3-methylhex-5-en-2-yl]-N-propan-2-ylpyrrolidine-3-sulfonamide (PubChem CID 98891683) has the molecular formula C14H28N2O2S and a molecular weight of 288.46 g/mol. Its IUPAC name is (3S)-1-[(2R,3S)-3-methylhex-5-en-2-yl]-N-propan-2-ylpyrrolidine-3-sulfonamide.

Molecular Properties

Compound Name(3S)-1-[(2R,3S)-3-methylhex-5-en-2-yl]-N-propan-2-ylpyrrolidine-3-sulfonamide
PubChem CID98891683
Molecular FormulaC14H28N2O2S
Molecular Weight288.46 g/mol
Exact Mass288.19
IUPAC Name(3S)-1-[(2R,3S)-3-methylhex-5-en-2-yl]-N-propan-2-ylpyrrolidine-3-sulfonamide
SMILESC=CC[C@H](C)[C@@H](C)N1CC[C@H](S(=O)(=O)NC(C)C)C1
InChIInChI=1S/C14H28N2O2S/c1-6-7-12(4)13(5)16-9-8-14(10-16)19(17,18)15-11(2)3/h6,11-15H,1,7-10H2,2-5H3/t12-,13+,14-/m0/s1
InChIKeyPNQXXYLZIZHBSE-MJBXVCDLSA-N
XLogP1.99
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.46
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(2R,3S)-3-methylhex-5-en-2-yl]-N-propan-2-ylpyrrolidine-3-sulfonamide?
The IUPAC name of (3S)-1-[(2R,3S)-3-methylhex-5-en-2-yl]-N-propan-2-ylpyrrolidine-3-sulfonamide (CID 98891683) is (3S)-1-[(2R,3S)-3-methylhex-5-en-2-yl]-N-propan-2-ylpyrrolidine-3-sulfonamide.
What is the SMILES notation for (3S)-1-[(2R,3S)-3-methylhex-5-en-2-yl]-N-propan-2-ylpyrrolidine-3-sulfonamide?
The canonical SMILES for (3S)-1-[(2R,3S)-3-methylhex-5-en-2-yl]-N-propan-2-ylpyrrolidine-3-sulfonamide is C=CC[C@H](C)[C@@H](C)N1CC[C@H](S(=O)(=O)NC(C)C)C1.
What is the InChIKey of (3S)-1-[(2R,3S)-3-methylhex-5-en-2-yl]-N-propan-2-ylpyrrolidine-3-sulfonamide?
The InChIKey is PNQXXYLZIZHBSE-MJBXVCDLSA-N. The full InChI is InChI=1S/C14H28N2O2S/c1-6-7-12(4)13(5)16-9-8-14(10-16)19(17,18)15-11(2)3/h6,11-15H,1,7-10H2,2-5H3/t12-,13+,14-/m0/s1.
What are the key properties of (3S)-1-[(2R,3S)-3-methylhex-5-en-2-yl]-N-propan-2-ylpyrrolidine-3-sulfonamide?
(3S)-1-[(2R,3S)-3-methylhex-5-en-2-yl]-N-propan-2-ylpyrrolidine-3-sulfonamide has a molecular weight of 288.46 g/mol, XLogP of 1.99, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(2R,3S)-3-methylhex-5-en-2-yl]-N-propan-2-ylpyrrolidine-3-sulfonamide is sourced from PubChem (CID 98891683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).