(3R)-1-benzylsulfonylhept-6-ene-3-sulfonamide

C14H21NO4S2 — CID 158473868

IUPAC(3R)-1-benzylsulfonylhept-6-ene-3-sulfonamide
SMILESC=CCC[C@H](CCS(=O)(=O)Cc1ccccc1)S(N)(=O)=O
InChIInChI=1S/C14H21NO4S2/c1-2-3-9-14(21(15,18)19)10-11-20(16,17)12-13-7-5-4-6-8-13/h2,4-8,14H,1,3,9-12H2,(H2,15,18,19)/t14-/m1/s1
InChIKeyQRMXQGKRCIKRLK-CQSZACIVSA-N
MW331.46 g/mol
LogP1.61
Rot. Bonds9

About (3R)-1-benzylsulfonylhept-6-ene-3-sulfonamide

(3R)-1-benzylsulfonylhept-6-ene-3-sulfonamide (PubChem CID 158473868) has the molecular formula C14H21NO4S2 and a molecular weight of 331.46 g/mol. Its IUPAC name is (3R)-1-benzylsulfonylhept-6-ene-3-sulfonamide.

Molecular Properties

Compound Name(3R)-1-benzylsulfonylhept-6-ene-3-sulfonamide
PubChem CID158473868
Molecular FormulaC14H21NO4S2
Molecular Weight331.46 g/mol
Exact Mass331.09
IUPAC Name(3R)-1-benzylsulfonylhept-6-ene-3-sulfonamide
SMILESC=CCC[C@H](CCS(=O)(=O)Cc1ccccc1)S(N)(=O)=O
InChIInChI=1S/C14H21NO4S2/c1-2-3-9-14(21(15,18)19)10-11-20(16,17)12-13-7-5-4-6-8-13/h2,4-8,14H,1,3,9-12H2,(H2,15,18,19)/t14-/m1/s1
InChIKeyQRMXQGKRCIKRLK-CQSZACIVSA-N
XLogP1.61
TPSA94.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 (3R)-1-benzylsulfonylhept-6-ene-3-sulfonamide?
The IUPAC name of (3R)-1-benzylsulfonylhept-6-ene-3-sulfonamide (CID 158473868) is (3R)-1-benzylsulfonylhept-6-ene-3-sulfonamide.
What is the SMILES notation for (3R)-1-benzylsulfonylhept-6-ene-3-sulfonamide?
The canonical SMILES for (3R)-1-benzylsulfonylhept-6-ene-3-sulfonamide is C=CCC[C@H](CCS(=O)(=O)Cc1ccccc1)S(N)(=O)=O.
What is the InChIKey of (3R)-1-benzylsulfonylhept-6-ene-3-sulfonamide?
The InChIKey is QRMXQGKRCIKRLK-CQSZACIVSA-N. The full InChI is InChI=1S/C14H21NO4S2/c1-2-3-9-14(21(15,18)19)10-11-20(16,17)12-13-7-5-4-6-8-13/h2,4-8,14H,1,3,9-12H2,(H2,15,18,19)/t14-/m1/s1.
What are the key properties of (3R)-1-benzylsulfonylhept-6-ene-3-sulfonamide?
(3R)-1-benzylsulfonylhept-6-ene-3-sulfonamide has a molecular weight of 331.46 g/mol, XLogP of 1.61, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-benzylsulfonylhept-6-ene-3-sulfonamide is sourced from PubChem (CID 158473868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).