N-[2-[4-[2-chloro-4-[[(cyanoamino)-methylsulfanylmethyl]amino]-6-(trifluoromethyl)phenyl]phenyl]ethyl]methanesulfonamide

C19H20ClF3N4O2S2 — CID 118625206

IUPACN-[2-[4-[2-chloro-4-[[(cyanoamino)-methylsulfanylmethyl]amino]-6-(trifluoromethyl)phenyl]phenyl]ethyl]methanesulfonamide
SMILESCSC(NC#N)Nc1cc(Cl)c(-c2ccc(CCNS(C)(=O)=O)cc2)c(C(F)(F)F)c1
InChIInChI=1S/C19H20ClF3N4O2S2/c1-30-18(25-11-24)27-14-9-15(19(21,22)23)17(16(20)10-14)13-5-3-12(4-6-13)7-8-26-31(2,28)29/h3-6,9-10,18,25-27H,7-8H2,1-2H3
InChIKeyZVMBKCRWYLARPD-UHFFFAOYSA-N
MW492.98 g/mol
LogP4.25
Rot. Bonds9

About N-[2-[4-[2-chloro-4-[[(cyanoamino)-methylsulfanylmethyl]amino]-6-(trifluoromethyl)phenyl]phenyl]ethyl]methanesulfonamide

N-[2-[4-[2-chloro-4-[[(cyanoamino)-methylsulfanylmethyl]amino]-6-(trifluoromethyl)phenyl]phenyl]ethyl]methanesulfonamide (PubChem CID 118625206) has the molecular formula C19H20ClF3N4O2S2 and a molecular weight of 492.98 g/mol. Its IUPAC name is N-[2-[4-[2-chloro-4-[[(cyanoamino)-methylsulfanylmethyl]amino]-6-(trifluoromethyl)phenyl]phenyl]ethyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-[4-[2-chloro-4-[[(cyanoamino)-methylsulfanylmethyl]amino]-6-(trifluoromethyl)phenyl]phenyl]ethyl]methanesulfonamide
PubChem CID118625206
Molecular FormulaC19H20ClF3N4O2S2
Molecular Weight492.98 g/mol
Exact Mass492.07
IUPAC NameN-[2-[4-[2-chloro-4-[[(cyanoamino)-methylsulfanylmethyl]amino]-6-(trifluoromethyl)phenyl]phenyl]ethyl]methanesulfonamide
SMILESCSC(NC#N)Nc1cc(Cl)c(-c2ccc(CCNS(C)(=O)=O)cc2)c(C(F)(F)F)c1
InChIInChI=1S/C19H20ClF3N4O2S2/c1-30-18(25-11-24)27-14-9-15(19(21,22)23)17(16(20)10-14)13-5-3-12(4-6-13)7-8-26-31(2,28)29/h3-6,9-10,18,25-27H,7-8H2,1-2H3
InChIKeyZVMBKCRWYLARPD-UHFFFAOYSA-N
XLogP4.25
TPSA94.02 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.98
LogP ≤ 54.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-[(1S)-1-[4-[2-chloro-4-[(cyanoamino)-(methylsulfanylmethyl)amino]-6-(trifluoromethyl)phenyl]phenyl]ethyl]methanesulfonamide
CID 118624774
[3-chloro-4-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-5-(trifluoromethyl)anilino]methylsulfanylmethylcyanamide
CID 90391719
4-cyano-3-[4-[2-(methanesulfonamido)ethyl]phenyl]-1-methylpyrrole-2-carboxylic acid;ethane
CID 143040290
N-[2-(4-propylphenyl)ethyl]methanesulfonamide
CID 110787811
N-[2-[3-(trifluoromethyl)phenyl]ethyl]methanesulfonamide
CID 5156375
[(3,5-dichloro-4-pyridin-2-yloxyanilino)-methylsulfanylmethyl]cyanamide
CID 90306101
N-[2-[4-(2-chloroacetyl)phenyl]ethyl]methanesulfonamide
CID 7131893
N-(2-chloro-4-fluorophenyl)-4-[2-(methanesulfonamido)ethyl]benzamide
CID 27005558
N-[2-(4-propan-2-ylsulfonylphenyl)ethyl]methanesulfonamide
CID 110790782
tert-butyl 4-[[4-[2-chloro-4-[(cyanoamino)-(methylsulfanylmethyl)amino]-6-(trifluoromethyl)phenyl]phenyl]sulfonylmethyl]piperidine-1-carboxylate
CID 118625259
4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]-N-[2-(methylamino)ethyl]benzenesulfonamide;hydrochloride
CID 118625095
methyl N'-[3-chloro-4-[4-[(1-methylcyclopropyl)sulfamoyl]phenyl]-5-(trifluoromethyl)phenyl]-N-cyanocarbamimidothioate
CID 118625223

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[2-chloro-4-[[(cyanoamino)-methylsulfanylmethyl]amino]-6-(trifluoromethyl)phenyl]phenyl]ethyl]methanesulfonamide?
The IUPAC name of N-[2-[4-[2-chloro-4-[[(cyanoamino)-methylsulfanylmethyl]amino]-6-(trifluoromethyl)phenyl]phenyl]ethyl]methanesulfonamide (CID 118625206) is N-[2-[4-[2-chloro-4-[[(cyanoamino)-methylsulfanylmethyl]amino]-6-(trifluoromethyl)phenyl]phenyl]ethyl]methanesulfonamide.
What is the SMILES notation for N-[2-[4-[2-chloro-4-[[(cyanoamino)-methylsulfanylmethyl]amino]-6-(trifluoromethyl)phenyl]phenyl]ethyl]methanesulfonamide?
The canonical SMILES for N-[2-[4-[2-chloro-4-[[(cyanoamino)-methylsulfanylmethyl]amino]-6-(trifluoromethyl)phenyl]phenyl]ethyl]methanesulfonamide is CSC(NC#N)Nc1cc(Cl)c(-c2ccc(CCNS(C)(=O)=O)cc2)c(C(F)(F)F)c1.
What is the InChIKey of N-[2-[4-[2-chloro-4-[[(cyanoamino)-methylsulfanylmethyl]amino]-6-(trifluoromethyl)phenyl]phenyl]ethyl]methanesulfonamide?
The InChIKey is ZVMBKCRWYLARPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClF3N4O2S2/c1-30-18(25-11-24)27-14-9-15(19(21,22)23)17(16(20)10-14)13-5-3-12(4-6-13)7-8-26-31(2,28)29/h3-6,9-10,18,25-27H,7-8H2,1-2H3.
What are the key properties of N-[2-[4-[2-chloro-4-[[(cyanoamino)-methylsulfanylmethyl]amino]-6-(trifluoromethyl)phenyl]phenyl]ethyl]methanesulfonamide?
N-[2-[4-[2-chloro-4-[[(cyanoamino)-methylsulfanylmethyl]amino]-6-(trifluoromethyl)phenyl]phenyl]ethyl]methanesulfonamide has a molecular weight of 492.98 g/mol, XLogP of 4.25, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[2-chloro-4-[[(cyanoamino)-methylsulfanylmethyl]amino]-6-(trifluoromethyl)phenyl]phenyl]ethyl]methanesulfonamide is sourced from PubChem (CID 118625206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).