N-methyl-4-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)-N-[(2R)-1-sulfanylpropan-2-yl]benzenesulfonamide

C16H19NO2S3 — CID 87975160

IUPACN-methyl-4-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)-N-[(2R)-1-sulfanylpropan-2-yl]benzenesulfonamide
SMILESC[C@H](CS)N(C)S(=O)(=O)c1ccc(C2=CC=CCC2=S)cc1
InChIInChI=1S/C16H19NO2S3/c1-12(11-20)17(2)22(18,19)14-9-7-13(8-10-14)15-5-3-4-6-16(15)21/h3-5,7-10,12,20H,6,11H2,1-2H3/t12-/m1/s1
InChIKeyWFLWEUUSTAAXTD-GFCCVEGCSA-N
MW353.53 g/mol
LogP3.34
Rot. Bonds5

About N-methyl-4-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)-N-[(2R)-1-sulfanylpropan-2-yl]benzenesulfonamide

N-methyl-4-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)-N-[(2R)-1-sulfanylpropan-2-yl]benzenesulfonamide (PubChem CID 87975160) has the molecular formula C16H19NO2S3 and a molecular weight of 353.53 g/mol. Its IUPAC name is N-methyl-4-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)-N-[(2R)-1-sulfanylpropan-2-yl]benzenesulfonamide.

Molecular Properties

Compound NameN-methyl-4-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)-N-[(2R)-1-sulfanylpropan-2-yl]benzenesulfonamide
PubChem CID87975160
Molecular FormulaC16H19NO2S3
Molecular Weight353.53 g/mol
Exact Mass353.06
IUPAC NameN-methyl-4-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)-N-[(2R)-1-sulfanylpropan-2-yl]benzenesulfonamide
SMILESC[C@H](CS)N(C)S(=O)(=O)c1ccc(C2=CC=CCC2=S)cc1
InChIInChI=1S/C16H19NO2S3/c1-12(11-20)17(2)22(18,19)14-9-7-13(8-10-14)15-5-3-4-6-16(15)21/h3-5,7-10,12,20H,6,11H2,1-2H3/t12-/m1/s1
InChIKeyWFLWEUUSTAAXTD-GFCCVEGCSA-N
XLogP3.34
TPSA37.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.53
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-methyl-4-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)-N-[(2R)-1-sulfanylpropan-2-yl]benzenesulfonamide?
The IUPAC name of N-methyl-4-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)-N-[(2R)-1-sulfanylpropan-2-yl]benzenesulfonamide (CID 87975160) is N-methyl-4-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)-N-[(2R)-1-sulfanylpropan-2-yl]benzenesulfonamide.
What is the SMILES notation for N-methyl-4-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)-N-[(2R)-1-sulfanylpropan-2-yl]benzenesulfonamide?
The canonical SMILES for N-methyl-4-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)-N-[(2R)-1-sulfanylpropan-2-yl]benzenesulfonamide is C[C@H](CS)N(C)S(=O)(=O)c1ccc(C2=CC=CCC2=S)cc1.
What is the InChIKey of N-methyl-4-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)-N-[(2R)-1-sulfanylpropan-2-yl]benzenesulfonamide?
The InChIKey is WFLWEUUSTAAXTD-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H19NO2S3/c1-12(11-20)17(2)22(18,19)14-9-7-13(8-10-14)15-5-3-4-6-16(15)21/h3-5,7-10,12,20H,6,11H2,1-2H3/t12-/m1/s1.
What are the key properties of N-methyl-4-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)-N-[(2R)-1-sulfanylpropan-2-yl]benzenesulfonamide?
N-methyl-4-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)-N-[(2R)-1-sulfanylpropan-2-yl]benzenesulfonamide has a molecular weight of 353.53 g/mol, XLogP of 3.34, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)-N-[(2R)-1-sulfanylpropan-2-yl]benzenesulfonamide is sourced from PubChem (CID 87975160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).