N-[(1S)-1-[4-[2-chloro-4-[(cyanoamino)-(methylsulfanylmethyl)amino]-6-(trifluoromethyl)phenyl]phenyl]ethyl]methanesulfonamide

C19H20ClF3N4O2S2 — CID 118624774

IUPACN-[(1S)-1-[4-[2-chloro-4-[(cyanoamino)-(methylsulfanylmethyl)amino]-6-(trifluoromethyl)phenyl]phenyl]ethyl]methanesulfonamide
SMILESCSCN(NC#N)c1cc(Cl)c(-c2ccc([C@H](C)NS(C)(=O)=O)cc2)c(C(F)(F)F)c1
InChIInChI=1S/C19H20ClF3N4O2S2/c1-12(26-31(3,28)29)13-4-6-14(7-5-13)18-16(19(21,22)23)8-15(9-17(18)20)27(11-30-2)25-10-24/h4-9,12,25-26H,11H2,1-3H3/t12-/m0/s1
InChIKeyKJVHZRSCPLJVEC-LBPRGKRZSA-N
MW492.98 g/mol
LogP4.75
Rot. Bonds8

About N-[(1S)-1-[4-[2-chloro-4-[(cyanoamino)-(methylsulfanylmethyl)amino]-6-(trifluoromethyl)phenyl]phenyl]ethyl]methanesulfonamide

N-[(1S)-1-[4-[2-chloro-4-[(cyanoamino)-(methylsulfanylmethyl)amino]-6-(trifluoromethyl)phenyl]phenyl]ethyl]methanesulfonamide (PubChem CID 118624774) has the molecular formula C19H20ClF3N4O2S2 and a molecular weight of 492.98 g/mol. Its IUPAC name is N-[(1S)-1-[4-[2-chloro-4-[(cyanoamino)-(methylsulfanylmethyl)amino]-6-(trifluoromethyl)phenyl]phenyl]ethyl]methanesulfonamide.

Molecular Properties

Compound NameN-[(1S)-1-[4-[2-chloro-4-[(cyanoamino)-(methylsulfanylmethyl)amino]-6-(trifluoromethyl)phenyl]phenyl]ethyl]methanesulfonamide
PubChem CID118624774
Molecular FormulaC19H20ClF3N4O2S2
Molecular Weight492.98 g/mol
Exact Mass492.07
IUPAC NameN-[(1S)-1-[4-[2-chloro-4-[(cyanoamino)-(methylsulfanylmethyl)amino]-6-(trifluoromethyl)phenyl]phenyl]ethyl]methanesulfonamide
SMILESCSCN(NC#N)c1cc(Cl)c(-c2ccc([C@H](C)NS(C)(=O)=O)cc2)c(C(F)(F)F)c1
InChIInChI=1S/C19H20ClF3N4O2S2/c1-12(26-31(3,28)29)13-4-6-14(7-5-13)18-16(19(21,22)23)8-15(9-17(18)20)27(11-30-2)25-10-24/h4-9,12,25-26H,11H2,1-3H3/t12-/m0/s1
InChIKeyKJVHZRSCPLJVEC-LBPRGKRZSA-N
XLogP4.75
TPSA85.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.98
LogP ≤ 54.75
H-Bond Donors ≤ 52
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'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[4-[2-chloro-4-[(cyanoamino)-(methylsulfanylmethyl)amino]-6-(trifluoromethyl)phenyl]phenyl]ethyl]methanesulfonamide?
The IUPAC name of N-[(1S)-1-[4-[2-chloro-4-[(cyanoamino)-(methylsulfanylmethyl)amino]-6-(trifluoromethyl)phenyl]phenyl]ethyl]methanesulfonamide (CID 118624774) is N-[(1S)-1-[4-[2-chloro-4-[(cyanoamino)-(methylsulfanylmethyl)amino]-6-(trifluoromethyl)phenyl]phenyl]ethyl]methanesulfonamide.
What is the SMILES notation for N-[(1S)-1-[4-[2-chloro-4-[(cyanoamino)-(methylsulfanylmethyl)amino]-6-(trifluoromethyl)phenyl]phenyl]ethyl]methanesulfonamide?
The canonical SMILES for N-[(1S)-1-[4-[2-chloro-4-[(cyanoamino)-(methylsulfanylmethyl)amino]-6-(trifluoromethyl)phenyl]phenyl]ethyl]methanesulfonamide is CSCN(NC#N)c1cc(Cl)c(-c2ccc([C@H](C)NS(C)(=O)=O)cc2)c(C(F)(F)F)c1.
What is the InChIKey of N-[(1S)-1-[4-[2-chloro-4-[(cyanoamino)-(methylsulfanylmethyl)amino]-6-(trifluoromethyl)phenyl]phenyl]ethyl]methanesulfonamide?
The InChIKey is KJVHZRSCPLJVEC-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H20ClF3N4O2S2/c1-12(26-31(3,28)29)13-4-6-14(7-5-13)18-16(19(21,22)23)8-15(9-17(18)20)27(11-30-2)25-10-24/h4-9,12,25-26H,11H2,1-3H3/t12-/m0/s1.
What are the key properties of N-[(1S)-1-[4-[2-chloro-4-[(cyanoamino)-(methylsulfanylmethyl)amino]-6-(trifluoromethyl)phenyl]phenyl]ethyl]methanesulfonamide?
N-[(1S)-1-[4-[2-chloro-4-[(cyanoamino)-(methylsulfanylmethyl)amino]-6-(trifluoromethyl)phenyl]phenyl]ethyl]methanesulfonamide has a molecular weight of 492.98 g/mol, XLogP of 4.75, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[4-[2-chloro-4-[(cyanoamino)-(methylsulfanylmethyl)amino]-6-(trifluoromethyl)phenyl]phenyl]ethyl]methanesulfonamide is sourced from PubChem (CID 118624774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).