N'-[4-[2-bromoethyl(methylsulfonyl)amino]-3-cyano-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]pyrazol-5-yl]-N,N-dimethylmethanimidamide

C16H16BrCl2F5N6O2S2 — CID 140530540

IUPACN'-[4-[2-bromoethyl(methylsulfonyl)amino]-3-cyano-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]pyrazol-5-yl]-N,N-dimethylmethanimidamide
SMILESCN(C)/C=N/c1c(N(CCBr)S(C)(=O)=O)c(C#N)nn1-c1c(Cl)cc(S(F)(F)(F)(F)F)cc1Cl
InChIInChI=1S/C16H16BrCl2F5N6O2S2/c1-28(2)9-26-16-15(29(5-4-17)33(3,31)32)13(8-25)27-30(16)14-11(18)6-10(7-12(14)19)34(20,21,22,23)24/h6-7,9H,4-5H2,1-3H3/b26-9+
InChIKeyHXFAZOZOORBFJP-JQAMDZJQSA-N
MW634.28 g/mol
LogP6.09
Rot. Bonds8

About N'-[4-[2-bromoethyl(methylsulfonyl)amino]-3-cyano-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]pyrazol-5-yl]-N,N-dimethylmethanimidamide

N'-[4-[2-bromoethyl(methylsulfonyl)amino]-3-cyano-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]pyrazol-5-yl]-N,N-dimethylmethanimidamide (PubChem CID 140530540) has the molecular formula C16H16BrCl2F5N6O2S2 and a molecular weight of 634.28 g/mol. Its IUPAC name is N'-[4-[2-bromoethyl(methylsulfonyl)amino]-3-cyano-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]pyrazol-5-yl]-N,N-dimethylmethanimidamide.

Molecular Properties

Compound NameN'-[4-[2-bromoethyl(methylsulfonyl)amino]-3-cyano-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]pyrazol-5-yl]-N,N-dimethylmethanimidamide
PubChem CID140530540
Molecular FormulaC16H16BrCl2F5N6O2S2
Molecular Weight634.28 g/mol
Exact Mass631.93
IUPAC NameN'-[4-[2-bromoethyl(methylsulfonyl)amino]-3-cyano-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]pyrazol-5-yl]-N,N-dimethylmethanimidamide
SMILESCN(C)/C=N/c1c(N(CCBr)S(C)(=O)=O)c(C#N)nn1-c1c(Cl)cc(S(F)(F)(F)(F)F)cc1Cl
InChIInChI=1S/C16H16BrCl2F5N6O2S2/c1-28(2)9-26-16-15(29(5-4-17)33(3,31)32)13(8-25)27-30(16)14-11(18)6-10(7-12(14)19)34(20,21,22,23)24/h6-7,9H,4-5H2,1-3H3/b26-9+
InChIKeyHXFAZOZOORBFJP-JQAMDZJQSA-N
XLogP6.09
TPSA94.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.28
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[4-[2-bromoethyl(methylsulfonyl)amino]-3-cyano-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]pyrazol-5-yl]-N,N-dimethylmethanimidamide?
The IUPAC name of N'-[4-[2-bromoethyl(methylsulfonyl)amino]-3-cyano-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]pyrazol-5-yl]-N,N-dimethylmethanimidamide (CID 140530540) is N'-[4-[2-bromoethyl(methylsulfonyl)amino]-3-cyano-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]pyrazol-5-yl]-N,N-dimethylmethanimidamide.
What is the SMILES notation for N'-[4-[2-bromoethyl(methylsulfonyl)amino]-3-cyano-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]pyrazol-5-yl]-N,N-dimethylmethanimidamide?
The canonical SMILES for N'-[4-[2-bromoethyl(methylsulfonyl)amino]-3-cyano-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]pyrazol-5-yl]-N,N-dimethylmethanimidamide is CN(C)/C=N/c1c(N(CCBr)S(C)(=O)=O)c(C#N)nn1-c1c(Cl)cc(S(F)(F)(F)(F)F)cc1Cl.
What is the InChIKey of N'-[4-[2-bromoethyl(methylsulfonyl)amino]-3-cyano-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]pyrazol-5-yl]-N,N-dimethylmethanimidamide?
The InChIKey is HXFAZOZOORBFJP-JQAMDZJQSA-N. The full InChI is InChI=1S/C16H16BrCl2F5N6O2S2/c1-28(2)9-26-16-15(29(5-4-17)33(3,31)32)13(8-25)27-30(16)14-11(18)6-10(7-12(14)19)34(20,21,22,23)24/h6-7,9H,4-5H2,1-3H3/b26-9+.
What are the key properties of N'-[4-[2-bromoethyl(methylsulfonyl)amino]-3-cyano-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]pyrazol-5-yl]-N,N-dimethylmethanimidamide?
N'-[4-[2-bromoethyl(methylsulfonyl)amino]-3-cyano-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]pyrazol-5-yl]-N,N-dimethylmethanimidamide has a molecular weight of 634.28 g/mol, XLogP of 6.09, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-[2-bromoethyl(methylsulfonyl)amino]-3-cyano-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]pyrazol-5-yl]-N,N-dimethylmethanimidamide is sourced from PubChem (CID 140530540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).