1-cyano-2-[[4-(3,5-difluorophenyl)sulfonylphenyl]methyl]-3-pyridin-4-ylguanidine

C20H15F2N5O2S — CID 56929542

IUPAC1-cyano-2-[[4-(3,5-difluorophenyl)sulfonylphenyl]methyl]-3-pyridin-4-ylguanidine
SMILESN#CN/C(=N\Cc1ccc(S(=O)(=O)c2cc(F)cc(F)c2)cc1)Nc1ccncc1
InChIInChI=1S/C20H15F2N5O2S/c21-15-9-16(22)11-19(10-15)30(28,29)18-3-1-14(2-4-18)12-25-20(26-13-23)27-17-5-7-24-8-6-17/h1-11H,12H2,(H2,24,25,26,27)
InChIKeyLBCFMUZZSLJNDC-UHFFFAOYSA-N
MW427.44 g/mol
LogP3.23
Rot. Bonds5

About 1-cyano-2-[[4-(3,5-difluorophenyl)sulfonylphenyl]methyl]-3-pyridin-4-ylguanidine

1-cyano-2-[[4-(3,5-difluorophenyl)sulfonylphenyl]methyl]-3-pyridin-4-ylguanidine (PubChem CID 56929542) has the molecular formula C20H15F2N5O2S and a molecular weight of 427.44 g/mol. Its IUPAC name is 1-cyano-2-[[4-(3,5-difluorophenyl)sulfonylphenyl]methyl]-3-pyridin-4-ylguanidine.

Molecular Properties

Compound Name1-cyano-2-[[4-(3,5-difluorophenyl)sulfonylphenyl]methyl]-3-pyridin-4-ylguanidine
PubChem CID56929542
Molecular FormulaC20H15F2N5O2S
Molecular Weight427.44 g/mol
Exact Mass427.09
IUPAC Name1-cyano-2-[[4-(3,5-difluorophenyl)sulfonylphenyl]methyl]-3-pyridin-4-ylguanidine
SMILESN#CN/C(=N\Cc1ccc(S(=O)(=O)c2cc(F)cc(F)c2)cc1)Nc1ccncc1
InChIInChI=1S/C20H15F2N5O2S/c21-15-9-16(22)11-19(10-15)30(28,29)18-3-1-14(2-4-18)12-25-20(26-13-23)27-17-5-7-24-8-6-17/h1-11H,12H2,(H2,24,25,26,27)
InChIKeyLBCFMUZZSLJNDC-UHFFFAOYSA-N
XLogP3.23
TPSA107.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.44
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

4-({4-[(2-Fluoro-5-methylphenyl)amino]pyrimidin-2-yl}amino)benzene-1-sulfonamide
CID 6539017
4-methyl-N-{2-[(pyridin-2-ylamino)methyl]phenyl}benzenesulfonamide
CID 1147309
US9676721, 92 2-cyano-3-(pyridin-4-yl)-1-[(4-{[3-(trifluoromethyl)benzene]sulfonyl}phenyl)methyl]guanidine
CID 56924625
(E)-1-(4-(benzylsulfonyl)benzyl)-2-cyano-3-(pyridin-4-yl)guanidine
CID 56928256
US9676721, 108 3-{[4-(benzenesulfonyl)phenyl]methyl}-2-cyano-1-(pyridin-4-yl)guanidine
CID 56928682
US9676721, 96 2-cyano-3-(pyridin-4-yl)-1-{[4-(pyridine-3-sulfonyl)phenyl]methyl}guanidine
CID 56928784
US9676721, 1 (E)-3-({4-[(3-chlorobenzene)sulfonyl]phenyl}methyl)-2-cyano-1-(pyridin-4-yl)guanidine
CID 56929163
2-Cyano-1-(4-(phenylsulfonyl)benzyl)-3-(pyridin-3-yl)guanidine
CID 72945734
US9676721, 17 1-[(4-{[4-chloro-3-(trifluoromethyl)benzene]sulfonyl}phenyl)methyl]-2-cyano-3-(pyridin-4-yl)guanidine
CID 56929164
3-{4-[(3-Fluoro-4-methylbenzene)sulfonyl]phenyl}-1-(pyridin-3-ylmethyl)urea
CID 66609971
3-{4-[(2,4-Difluorobenzene)sulfonyl]phenyl}-1-(pyridin-3-ylmethyl)urea
CID 66610778
3-{4-[(3-Fluorobenzene)sulfonyl]phenyl}-1-(pyridin-3-ylmethyl)urea
CID 66611177

Frequently Asked Questions

What is the IUPAC name of 1-cyano-2-[[4-(3,5-difluorophenyl)sulfonylphenyl]methyl]-3-pyridin-4-ylguanidine?
The IUPAC name of 1-cyano-2-[[4-(3,5-difluorophenyl)sulfonylphenyl]methyl]-3-pyridin-4-ylguanidine (CID 56929542) is 1-cyano-2-[[4-(3,5-difluorophenyl)sulfonylphenyl]methyl]-3-pyridin-4-ylguanidine.
What is the SMILES notation for 1-cyano-2-[[4-(3,5-difluorophenyl)sulfonylphenyl]methyl]-3-pyridin-4-ylguanidine?
The canonical SMILES for 1-cyano-2-[[4-(3,5-difluorophenyl)sulfonylphenyl]methyl]-3-pyridin-4-ylguanidine is N#CN/C(=N\Cc1ccc(S(=O)(=O)c2cc(F)cc(F)c2)cc1)Nc1ccncc1.
What is the InChIKey of 1-cyano-2-[[4-(3,5-difluorophenyl)sulfonylphenyl]methyl]-3-pyridin-4-ylguanidine?
The InChIKey is LBCFMUZZSLJNDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F2N5O2S/c21-15-9-16(22)11-19(10-15)30(28,29)18-3-1-14(2-4-18)12-25-20(26-13-23)27-17-5-7-24-8-6-17/h1-11H,12H2,(H2,24,25,26,27).
What are the key properties of 1-cyano-2-[[4-(3,5-difluorophenyl)sulfonylphenyl]methyl]-3-pyridin-4-ylguanidine?
1-cyano-2-[[4-(3,5-difluorophenyl)sulfonylphenyl]methyl]-3-pyridin-4-ylguanidine has a molecular weight of 427.44 g/mol, XLogP of 3.23, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-2-[[4-(3,5-difluorophenyl)sulfonylphenyl]methyl]-3-pyridin-4-ylguanidine is sourced from PubChem (CID 56929542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).