1-cyano-2-[[4-(3-fluoro-4-methoxyphenyl)sulfonylphenyl]methyl]-3-pyridin-4-ylguanidine

C21H18FN5O3S — CID 87072943

IUPAC1-cyano-2-[[4-(3-fluoro-4-methoxyphenyl)sulfonylphenyl]methyl]-3-pyridin-4-ylguanidine
SMILESCOc1ccc(S(=O)(=O)c2ccc(C/N=C(\NC#N)Nc3ccncc3)cc2)cc1F
InChIInChI=1S/C21H18FN5O3S/c1-30-20-7-6-18(12-19(20)22)31(28,29)17-4-2-15(3-5-17)13-25-21(26-14-23)27-16-8-10-24-11-9-16/h2-12H,13H2,1H3,(H2,24,25,26,27)
InChIKeyJYROREVOSNJZQL-UHFFFAOYSA-N
MW439.47 g/mol
LogP3.10
Rot. Bonds6

About 1-cyano-2-[[4-(3-fluoro-4-methoxyphenyl)sulfonylphenyl]methyl]-3-pyridin-4-ylguanidine

1-cyano-2-[[4-(3-fluoro-4-methoxyphenyl)sulfonylphenyl]methyl]-3-pyridin-4-ylguanidine (PubChem CID 87072943) has the molecular formula C21H18FN5O3S and a molecular weight of 439.47 g/mol. Its IUPAC name is 1-cyano-2-[[4-(3-fluoro-4-methoxyphenyl)sulfonylphenyl]methyl]-3-pyridin-4-ylguanidine.

Molecular Properties

Compound Name1-cyano-2-[[4-(3-fluoro-4-methoxyphenyl)sulfonylphenyl]methyl]-3-pyridin-4-ylguanidine
PubChem CID87072943
Molecular FormulaC21H18FN5O3S
Molecular Weight439.47 g/mol
Exact Mass439.11
IUPAC Name1-cyano-2-[[4-(3-fluoro-4-methoxyphenyl)sulfonylphenyl]methyl]-3-pyridin-4-ylguanidine
SMILESCOc1ccc(S(=O)(=O)c2ccc(C/N=C(\NC#N)Nc3ccncc3)cc2)cc1F
InChIInChI=1S/C21H18FN5O3S/c1-30-20-7-6-18(12-19(20)22)31(28,29)17-4-2-15(3-5-17)13-25-21(26-14-23)27-16-8-10-24-11-9-16/h2-12H,13H2,1H3,(H2,24,25,26,27)
InChIKeyJYROREVOSNJZQL-UHFFFAOYSA-N
XLogP3.10
TPSA116.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.47
LogP ≤ 53.10
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': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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
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
[(Pyridin-4-ylamino)-[[4-[3-(trifluoromethoxy)phenyl]sulfonylphenyl]methylamino]methyl]cyanamide
CID 78225501
N-(4-methoxyphenyl)-4-methyl-N-2-pyridinylbenzenesulfonamide
CID 608033
US9670214, Table 16.6
CID 42635094
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
US9676721, 60 2-cyano-1-[(4-{[2-methoxy-4-(trifluoromethyl)benzene]sulfonyl}phenyl)methyl]-3-(pyridin-4-yl)guanidine
CID 56929538
3-{4-[(4-Fluoro-2-methoxybenzene)sulfonyl]phenyl}-1-(pyridin-3-ylmethyl)urea
CID 56929727
US9670214, Table 16.8
CID 58560928

Frequently Asked Questions

What is the IUPAC name of 1-cyano-2-[[4-(3-fluoro-4-methoxyphenyl)sulfonylphenyl]methyl]-3-pyridin-4-ylguanidine?
The IUPAC name of 1-cyano-2-[[4-(3-fluoro-4-methoxyphenyl)sulfonylphenyl]methyl]-3-pyridin-4-ylguanidine (CID 87072943) is 1-cyano-2-[[4-(3-fluoro-4-methoxyphenyl)sulfonylphenyl]methyl]-3-pyridin-4-ylguanidine.
What is the SMILES notation for 1-cyano-2-[[4-(3-fluoro-4-methoxyphenyl)sulfonylphenyl]methyl]-3-pyridin-4-ylguanidine?
The canonical SMILES for 1-cyano-2-[[4-(3-fluoro-4-methoxyphenyl)sulfonylphenyl]methyl]-3-pyridin-4-ylguanidine is COc1ccc(S(=O)(=O)c2ccc(C/N=C(\NC#N)Nc3ccncc3)cc2)cc1F.
What is the InChIKey of 1-cyano-2-[[4-(3-fluoro-4-methoxyphenyl)sulfonylphenyl]methyl]-3-pyridin-4-ylguanidine?
The InChIKey is JYROREVOSNJZQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN5O3S/c1-30-20-7-6-18(12-19(20)22)31(28,29)17-4-2-15(3-5-17)13-25-21(26-14-23)27-16-8-10-24-11-9-16/h2-12H,13H2,1H3,(H2,24,25,26,27).
What are the key properties of 1-cyano-2-[[4-(3-fluoro-4-methoxyphenyl)sulfonylphenyl]methyl]-3-pyridin-4-ylguanidine?
1-cyano-2-[[4-(3-fluoro-4-methoxyphenyl)sulfonylphenyl]methyl]-3-pyridin-4-ylguanidine has a molecular weight of 439.47 g/mol, XLogP of 3.10, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-2-[[4-(3-fluoro-4-methoxyphenyl)sulfonylphenyl]methyl]-3-pyridin-4-ylguanidine is sourced from PubChem (CID 87072943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).