N-[5-amino-3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]-N-methylsulfonylethanesulfonamide

C14H12Cl2F3N5O4S2 — CID 11519040

IUPACN-[5-amino-3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]-N-methylsulfonylethanesulfonamide
SMILESCCS(=O)(=O)N(c1c(C#N)nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c1N)S(C)(=O)=O
InChIInChI=1S/C14H12Cl2F3N5O4S2/c1-3-30(27,28)24(29(2,25)26)12-10(6-20)22-23(13(12)21)11-8(15)4-7(5-9(11)16)14(17,18)19/h4-5H,3,21H2,1-2H3
InChIKeyBMNUGXCGMIBHFJ-UHFFFAOYSA-N
MW506.32 g/mol
LogP2.77
Rot. Bonds5

About N-[5-amino-3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]-N-methylsulfonylethanesulfonamide

N-[5-amino-3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]-N-methylsulfonylethanesulfonamide (PubChem CID 11519040) has the molecular formula C14H12Cl2F3N5O4S2 and a molecular weight of 506.32 g/mol. Its IUPAC name is N-[5-amino-3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]-N-methylsulfonylethanesulfonamide.

Molecular Properties

Compound NameN-[5-amino-3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]-N-methylsulfonylethanesulfonamide
PubChem CID11519040
Molecular FormulaC14H12Cl2F3N5O4S2
Molecular Weight506.32 g/mol
Exact Mass504.97
IUPAC NameN-[5-amino-3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]-N-methylsulfonylethanesulfonamide
SMILESCCS(=O)(=O)N(c1c(C#N)nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c1N)S(C)(=O)=O
InChIInChI=1S/C14H12Cl2F3N5O4S2/c1-3-30(27,28)24(29(2,25)26)12-10(6-20)22-23(13(12)21)11-8(15)4-7(5-9(11)16)14(17,18)19/h4-5H,3,21H2,1-2H3
InChIKeyBMNUGXCGMIBHFJ-UHFFFAOYSA-N
XLogP2.77
TPSA139.15 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.32
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[5-amino-3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]-N-methylsulfonylethanesulfonamide?
The IUPAC name of N-[5-amino-3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]-N-methylsulfonylethanesulfonamide (CID 11519040) is N-[5-amino-3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]-N-methylsulfonylethanesulfonamide.
What is the SMILES notation for N-[5-amino-3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]-N-methylsulfonylethanesulfonamide?
The canonical SMILES for N-[5-amino-3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]-N-methylsulfonylethanesulfonamide is CCS(=O)(=O)N(c1c(C#N)nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c1N)S(C)(=O)=O.
What is the InChIKey of N-[5-amino-3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]-N-methylsulfonylethanesulfonamide?
The InChIKey is BMNUGXCGMIBHFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12Cl2F3N5O4S2/c1-3-30(27,28)24(29(2,25)26)12-10(6-20)22-23(13(12)21)11-8(15)4-7(5-9(11)16)14(17,18)19/h4-5H,3,21H2,1-2H3.
What are the key properties of N-[5-amino-3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]-N-methylsulfonylethanesulfonamide?
N-[5-amino-3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]-N-methylsulfonylethanesulfonamide has a molecular weight of 506.32 g/mol, XLogP of 2.77, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-amino-3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]-N-methylsulfonylethanesulfonamide is sourced from PubChem (CID 11519040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).