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

C22H30N2O2S3 — CID 20732032

IUPACN-(2-piperidin-1-ylethyl)-4-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)-N-[(2R)-1-sulfanylpropan-2-yl]benzenesulfonamide
SMILESC[C@H](CS)N(CCN1CCCCC1)S(=O)(=O)c1ccc(C2=CC=CCC2=S)cc1
InChIInChI=1S/C22H30N2O2S3/c1-18(17-27)24(16-15-23-13-5-2-6-14-23)29(25,26)20-11-9-19(10-12-20)21-7-3-4-8-22(21)28/h3-4,7,9-12,18,27H,2,5-6,8,13-17H2,1H3/t18-/m1/s1
InChIKeyMKOPAFUYLRALIV-GOSISDBHSA-N
MW450.70 g/mol
LogP4.19
Rot. Bonds8

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

N-(2-piperidin-1-ylethyl)-4-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)-N-[(2R)-1-sulfanylpropan-2-yl]benzenesulfonamide (PubChem CID 20732032) has the molecular formula C22H30N2O2S3 and a molecular weight of 450.70 g/mol. Its IUPAC name is N-(2-piperidin-1-ylethyl)-4-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)-N-[(2R)-1-sulfanylpropan-2-yl]benzenesulfonamide.

Molecular Properties

Compound NameN-(2-piperidin-1-ylethyl)-4-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)-N-[(2R)-1-sulfanylpropan-2-yl]benzenesulfonamide
PubChem CID20732032
Molecular FormulaC22H30N2O2S3
Molecular Weight450.70 g/mol
Exact Mass450.15
IUPAC NameN-(2-piperidin-1-ylethyl)-4-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)-N-[(2R)-1-sulfanylpropan-2-yl]benzenesulfonamide
SMILESC[C@H](CS)N(CCN1CCCCC1)S(=O)(=O)c1ccc(C2=CC=CCC2=S)cc1
InChIInChI=1S/C22H30N2O2S3/c1-18(17-27)24(16-15-23-13-5-2-6-14-23)29(25,26)20-11-9-19(10-12-20)21-7-3-4-8-22(21)28/h3-4,7,9-12,18,27H,2,5-6,8,13-17H2,1H3/t18-/m1/s1
InChIKeyMKOPAFUYLRALIV-GOSISDBHSA-N
XLogP4.19
TPSA40.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.70
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}

Analyze N-(2-piperidin-1-ylethyl)-4-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)-N-[(2R)-1-sulfanylpropan-2-yl]benzenesulfonamide with MolForge

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Related Compounds

N-methyl-4-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)-N-[(2R)-1-sulfanylpropan-2-yl]benzenesulfonamide
CID 87975160
4-butoxy-N-(2-piperidin-1-ylethyl)-N-(1-sulfanylpropan-2-yl)benzenesulfonamide
CID 22711748
N-(2-morpholin-4-ylethyl)-4-phenylsulfanyl-N-(1-sulfanylpropan-2-yl)benzenesulfonamide
CID 20732111
4-ethoxy-N-methyl-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide
CID 110753644
N-methyl-4-propan-2-yloxy-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide
CID 110753645
N-[(2R)-1-hydroxypropan-2-yl]-N-(2-morpholin-4-ylethyl)-4-pentylbenzenesulfonamide
CID 20732018
N-[4-[methyl(2-piperidin-1-ylethyl)sulfamoyl]phenyl]acetamide
CID 110753478
4-cyano-N-methyl-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide
CID 63211293
N-benzyl-N-(2-piperidin-1-ylethyl)-4-propylbenzenesulfonamide
CID 51353133
N-[2-(azepan-1-yl)ethyl]-N-ethyl-1-[4-(trifluoromethylsulfonyl)phenyl]propan-2-amine
CID 141043385
N-methyl-N-(2-phenyl-4-piperidin-1-ylbutyl)benzenesulfonamide
CID 23285239
4-(2-aminoethyl)-N-methyl-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide
CID 63208977

Frequently Asked Questions

What is the IUPAC name of N-(2-piperidin-1-ylethyl)-4-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)-N-[(2R)-1-sulfanylpropan-2-yl]benzenesulfonamide?
The IUPAC name of N-(2-piperidin-1-ylethyl)-4-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)-N-[(2R)-1-sulfanylpropan-2-yl]benzenesulfonamide (CID 20732032) is N-(2-piperidin-1-ylethyl)-4-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)-N-[(2R)-1-sulfanylpropan-2-yl]benzenesulfonamide.
What is the SMILES notation for N-(2-piperidin-1-ylethyl)-4-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)-N-[(2R)-1-sulfanylpropan-2-yl]benzenesulfonamide?
The canonical SMILES for N-(2-piperidin-1-ylethyl)-4-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)-N-[(2R)-1-sulfanylpropan-2-yl]benzenesulfonamide is C[C@H](CS)N(CCN1CCCCC1)S(=O)(=O)c1ccc(C2=CC=CCC2=S)cc1.
What is the InChIKey of N-(2-piperidin-1-ylethyl)-4-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)-N-[(2R)-1-sulfanylpropan-2-yl]benzenesulfonamide?
The InChIKey is MKOPAFUYLRALIV-GOSISDBHSA-N. The full InChI is InChI=1S/C22H30N2O2S3/c1-18(17-27)24(16-15-23-13-5-2-6-14-23)29(25,26)20-11-9-19(10-12-20)21-7-3-4-8-22(21)28/h3-4,7,9-12,18,27H,2,5-6,8,13-17H2,1H3/t18-/m1/s1.
What are the key properties of N-(2-piperidin-1-ylethyl)-4-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)-N-[(2R)-1-sulfanylpropan-2-yl]benzenesulfonamide?
N-(2-piperidin-1-ylethyl)-4-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)-N-[(2R)-1-sulfanylpropan-2-yl]benzenesulfonamide has a molecular weight of 450.70 g/mol, XLogP of 4.19, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-piperidin-1-ylethyl)-4-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)-N-[(2R)-1-sulfanylpropan-2-yl]benzenesulfonamide is sourced from PubChem (CID 20732032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).