N-(2-aminophenyl)-N-[(Z)-4-phenylsulfanylbut-2-enyl]methanesulfonamide

C17H20N2O2S2 — CID 11291006

IUPACN-(2-aminophenyl)-N-[(Z)-4-phenylsulfanylbut-2-enyl]methanesulfonamide
SMILESCS(=O)(=O)N(C/C=C\CSc1ccccc1)c1ccccc1N
InChIInChI=1S/C17H20N2O2S2/c1-23(20,21)19(17-12-6-5-11-16(17)18)13-7-8-14-22-15-9-3-2-4-10-15/h2-12H,13-14,18H2,1H3/b8-7-
InChIKeyICTOTEPTGOZRTK-FPLPWBNLSA-N
MW348.49 g/mol
LogP3.38
Rot. Bonds7

About N-(2-aminophenyl)-N-[(Z)-4-phenylsulfanylbut-2-enyl]methanesulfonamide

N-(2-aminophenyl)-N-[(Z)-4-phenylsulfanylbut-2-enyl]methanesulfonamide (PubChem CID 11291006) has the molecular formula C17H20N2O2S2 and a molecular weight of 348.49 g/mol. Its IUPAC name is N-(2-aminophenyl)-N-[(Z)-4-phenylsulfanylbut-2-enyl]methanesulfonamide.

Molecular Properties

Compound NameN-(2-aminophenyl)-N-[(Z)-4-phenylsulfanylbut-2-enyl]methanesulfonamide
PubChem CID11291006
Molecular FormulaC17H20N2O2S2
Molecular Weight348.49 g/mol
Exact Mass348.10
IUPAC NameN-(2-aminophenyl)-N-[(Z)-4-phenylsulfanylbut-2-enyl]methanesulfonamide
SMILESCS(=O)(=O)N(C/C=C\CSc1ccccc1)c1ccccc1N
InChIInChI=1S/C17H20N2O2S2/c1-23(20,21)19(17-12-6-5-11-16(17)18)13-7-8-14-22-15-9-3-2-4-10-15/h2-12H,13-14,18H2,1H3/b8-7-
InChIKeyICTOTEPTGOZRTK-FPLPWBNLSA-N
XLogP3.38
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.49
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-aminophenyl)-N-[(Z)-4-phenylsulfanylbut-2-enyl]methanesulfonamide?
The IUPAC name of N-(2-aminophenyl)-N-[(Z)-4-phenylsulfanylbut-2-enyl]methanesulfonamide (CID 11291006) is N-(2-aminophenyl)-N-[(Z)-4-phenylsulfanylbut-2-enyl]methanesulfonamide.
What is the SMILES notation for N-(2-aminophenyl)-N-[(Z)-4-phenylsulfanylbut-2-enyl]methanesulfonamide?
The canonical SMILES for N-(2-aminophenyl)-N-[(Z)-4-phenylsulfanylbut-2-enyl]methanesulfonamide is CS(=O)(=O)N(C/C=C\CSc1ccccc1)c1ccccc1N.
What is the InChIKey of N-(2-aminophenyl)-N-[(Z)-4-phenylsulfanylbut-2-enyl]methanesulfonamide?
The InChIKey is ICTOTEPTGOZRTK-FPLPWBNLSA-N. The full InChI is InChI=1S/C17H20N2O2S2/c1-23(20,21)19(17-12-6-5-11-16(17)18)13-7-8-14-22-15-9-3-2-4-10-15/h2-12H,13-14,18H2,1H3/b8-7-.
What are the key properties of N-(2-aminophenyl)-N-[(Z)-4-phenylsulfanylbut-2-enyl]methanesulfonamide?
N-(2-aminophenyl)-N-[(Z)-4-phenylsulfanylbut-2-enyl]methanesulfonamide has a molecular weight of 348.49 g/mol, XLogP of 3.38, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminophenyl)-N-[(Z)-4-phenylsulfanylbut-2-enyl]methanesulfonamide is sourced from PubChem (CID 11291006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).