[(pyridin-4-ylamino)-[[4-[3-(trifluoromethoxy)phenyl]sulfonylphenyl]methylamino]methyl]cyanamide

C21H18F3N5O3S — CID 78225501

IUPAC[(pyridin-4-ylamino)-[[4-[3-(trifluoromethoxy)phenyl]sulfonylphenyl]methylamino]methyl]cyanamide
SMILESN#CNC(NCc1ccc(S(=O)(=O)c2cccc(OC(F)(F)F)c2)cc1)Nc1ccncc1
InChIInChI=1S/C21H18F3N5O3S/c22-21(23,24)32-17-2-1-3-19(12-17)33(30,31)18-6-4-15(5-7-18)13-27-20(28-14-25)29-16-8-10-26-11-9-16/h1-12,20,27-28H,13H2,(H,26,29)
InChIKeyWBBOBFWTRYPKRK-UHFFFAOYSA-N
MW477.47 g/mol
LogP3.37
Rot. Bonds9

About [(pyridin-4-ylamino)-[[4-[3-(trifluoromethoxy)phenyl]sulfonylphenyl]methylamino]methyl]cyanamide

[(pyridin-4-ylamino)-[[4-[3-(trifluoromethoxy)phenyl]sulfonylphenyl]methylamino]methyl]cyanamide (PubChem CID 78225501) has the molecular formula C21H18F3N5O3S and a molecular weight of 477.47 g/mol. Its IUPAC name is [(pyridin-4-ylamino)-[[4-[3-(trifluoromethoxy)phenyl]sulfonylphenyl]methylamino]methyl]cyanamide.

Molecular Properties

Compound Name[(pyridin-4-ylamino)-[[4-[3-(trifluoromethoxy)phenyl]sulfonylphenyl]methylamino]methyl]cyanamide
PubChem CID78225501
Molecular FormulaC21H18F3N5O3S
Molecular Weight477.47 g/mol
Exact Mass477.11
IUPAC Name[(pyridin-4-ylamino)-[[4-[3-(trifluoromethoxy)phenyl]sulfonylphenyl]methylamino]methyl]cyanamide
SMILESN#CNC(NCc1ccc(S(=O)(=O)c2cccc(OC(F)(F)F)c2)cc1)Nc1ccncc1
InChIInChI=1S/C21H18F3N5O3S/c22-21(23,24)32-17-2-1-3-19(12-17)33(30,31)18-6-4-15(5-7-18)13-27-20(28-14-25)29-16-8-10-26-11-9-16/h1-12,20,27-28H,13H2,(H,26,29)
InChIKeyWBBOBFWTRYPKRK-UHFFFAOYSA-N
XLogP3.37
TPSA116.14 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.47
LogP ≤ 53.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

2-Cyano-1-Pyridin-4-Yl-3-(4-{[3-(Trifluoromethoxy)phenyl]sulfonyl}benzyl)guanidine
CID 56929167
1-(3-Pyridinylmethyl)-3-[4-[[2-(trifluoromethoxy)phenyl]sulfonyl]phenyl]urea
CID 56929624
US9676721, 42 2-cyano-1-({4-[(3-methoxybenzene)sulfonyl]phenyl}methyl)-3-(pyridin-4-yl)guanidine
CID 56929641
1-(Pyridin-3-ylmethyl)-3-[4-[3-(trifluoromethoxy)phenyl]sulfonylphenyl]urea
CID 66611098
3-{4-[(2-Fluoro-3-methoxybenzene)sulfonyl]phenyl}-1-(pyridin-3-ylmethyl)urea
CID 66611206
US9676721, 36 2-cyano-1-({4-[(3-fluoro-4-methoxybenzene)sulfonyl]phenyl}methyl)-3-(pyridin-4-yl)guanidine
CID 87072943
[2-(3-Benzenesulfonyl-phenoxy)-ethyl]-pyridin-4-yl-amine
CID 44275052
1-[4-(Benzenesulfonyl)phenyl]-3-[(6-methoxy-3-pyridinyl)methyl]urea
CID 71655772
US9676721, 93 2-cyano-3-(pyridin-4-yl)-1-[(4-{[4-(trifluoromethoxy)benzene]sulfonyl}phenyl)methyl]guanidine
CID 56928575
US9676721, 71 2-cyano-1-[(4-{[3-fluoro-4-(2,2,2-trifluoroethoxy)benzene]sulfonyl}phenyl)methyl]-3-(pyridin-4-yl)guanidine
CID 56929443
1-[4-[2-Methoxy-5-(trifluoromethyl)phenyl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea
CID 56929531
US9676721, 60 2-cyano-1-[(4-{[2-methoxy-4-(trifluoromethyl)benzene]sulfonyl}phenyl)methyl]-3-(pyridin-4-yl)guanidine
CID 56929538

Frequently Asked Questions

What is the IUPAC name of [(pyridin-4-ylamino)-[[4-[3-(trifluoromethoxy)phenyl]sulfonylphenyl]methylamino]methyl]cyanamide?
The IUPAC name of [(pyridin-4-ylamino)-[[4-[3-(trifluoromethoxy)phenyl]sulfonylphenyl]methylamino]methyl]cyanamide (CID 78225501) is [(pyridin-4-ylamino)-[[4-[3-(trifluoromethoxy)phenyl]sulfonylphenyl]methylamino]methyl]cyanamide.
What is the SMILES notation for [(pyridin-4-ylamino)-[[4-[3-(trifluoromethoxy)phenyl]sulfonylphenyl]methylamino]methyl]cyanamide?
The canonical SMILES for [(pyridin-4-ylamino)-[[4-[3-(trifluoromethoxy)phenyl]sulfonylphenyl]methylamino]methyl]cyanamide is N#CNC(NCc1ccc(S(=O)(=O)c2cccc(OC(F)(F)F)c2)cc1)Nc1ccncc1.
What is the InChIKey of [(pyridin-4-ylamino)-[[4-[3-(trifluoromethoxy)phenyl]sulfonylphenyl]methylamino]methyl]cyanamide?
The InChIKey is WBBOBFWTRYPKRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N5O3S/c22-21(23,24)32-17-2-1-3-19(12-17)33(30,31)18-6-4-15(5-7-18)13-27-20(28-14-25)29-16-8-10-26-11-9-16/h1-12,20,27-28H,13H2,(H,26,29).
What are the key properties of [(pyridin-4-ylamino)-[[4-[3-(trifluoromethoxy)phenyl]sulfonylphenyl]methylamino]methyl]cyanamide?
[(pyridin-4-ylamino)-[[4-[3-(trifluoromethoxy)phenyl]sulfonylphenyl]methylamino]methyl]cyanamide has a molecular weight of 477.47 g/mol, XLogP of 3.37, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(pyridin-4-ylamino)-[[4-[3-(trifluoromethoxy)phenyl]sulfonylphenyl]methylamino]methyl]cyanamide is sourced from PubChem (CID 78225501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).