2-[[4-(benzenesulfonyl)phenyl]methyl]-1-cyano-3-pyridin-4-ylguanidine

C20H17N5O2S — CID 56928682

IUPAC2-[[4-(benzenesulfonyl)phenyl]methyl]-1-cyano-3-pyridin-4-ylguanidine
SMILESN#CN/C(=N\Cc1ccc(S(=O)(=O)c2ccccc2)cc1)Nc1ccncc1
InChIInChI=1S/C20H17N5O2S/c21-15-24-20(25-17-10-12-22-13-11-17)23-14-16-6-8-19(9-7-16)28(26,27)18-4-2-1-3-5-18/h1-13H,14H2,(H2,22,23,24,25)
InChIKeyPIMKIYSZKZIKMQ-UHFFFAOYSA-N
MW391.46 g/mol
LogP2.95
Rot. Bonds5

About 2-[[4-(benzenesulfonyl)phenyl]methyl]-1-cyano-3-pyridin-4-ylguanidine

2-[[4-(benzenesulfonyl)phenyl]methyl]-1-cyano-3-pyridin-4-ylguanidine (PubChem CID 56928682) has the molecular formula C20H17N5O2S and a molecular weight of 391.46 g/mol. Its IUPAC name is 2-[[4-(benzenesulfonyl)phenyl]methyl]-1-cyano-3-pyridin-4-ylguanidine.

Molecular Properties

Compound Name2-[[4-(benzenesulfonyl)phenyl]methyl]-1-cyano-3-pyridin-4-ylguanidine
PubChem CID56928682
Molecular FormulaC20H17N5O2S
Molecular Weight391.46 g/mol
Exact Mass391.11
IUPAC Name2-[[4-(benzenesulfonyl)phenyl]methyl]-1-cyano-3-pyridin-4-ylguanidine
SMILESN#CN/C(=N\Cc1ccc(S(=O)(=O)c2ccccc2)cc1)Nc1ccncc1
InChIInChI=1S/C20H17N5O2S/c21-15-24-20(25-17-10-12-22-13-11-17)23-14-16-6-8-19(9-7-16)28(26,27)18-4-2-1-3-5-18/h1-13H,14H2,(H2,22,23,24,25)
InChIKeyPIMKIYSZKZIKMQ-UHFFFAOYSA-N
XLogP2.95
TPSA107.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.46
LogP ≤ 52.95
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

1-[(6-Aminopyridin-3-Yl)methyl]-3-[4-(Phenylsulfonyl)phenyl]urea
CID 66610926
US9676721, 32 2-cyano-1-({4-[(3,5-difluorobenzene)sulfonyl]phenyl}methyl)-3-(pyridin-4-yl)guanidine
CID 56929542
4-methyl-N-{2-[(pyridin-2-ylamino)methyl]phenyl}benzenesulfonamide
CID 1147309
4-methyl-N-phenyl-N-2-pyridinylbenzenesulfonamide
CID 882825
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, 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
US9676721, 99 2-cyano-3-(pyridin-4-yl)-1-{[4-(quinoline-8-sulfonyl)phenyl]methyl}guanidine
CID 56929168
US9676721, 57 2-cyano-1-({4-[6-(morpholin-4-yl)pyridine-3-sulfonyl]phenyl}methyl)-3-(pyridin-4-yl)guanidine
CID 56929356
1-(4-(Phenylsulfonyl)phenyl)-3-(pyridin-3-ylmethyl)urea
CID 66610067
1-[4-(Benzenesulfonyl)phenyl]-3-[(6-methyl-3-pyridinyl)methyl]urea
CID 71655703

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(benzenesulfonyl)phenyl]methyl]-1-cyano-3-pyridin-4-ylguanidine?
The IUPAC name of 2-[[4-(benzenesulfonyl)phenyl]methyl]-1-cyano-3-pyridin-4-ylguanidine (CID 56928682) is 2-[[4-(benzenesulfonyl)phenyl]methyl]-1-cyano-3-pyridin-4-ylguanidine.
What is the SMILES notation for 2-[[4-(benzenesulfonyl)phenyl]methyl]-1-cyano-3-pyridin-4-ylguanidine?
The canonical SMILES for 2-[[4-(benzenesulfonyl)phenyl]methyl]-1-cyano-3-pyridin-4-ylguanidine is N#CN/C(=N\Cc1ccc(S(=O)(=O)c2ccccc2)cc1)Nc1ccncc1.
What is the InChIKey of 2-[[4-(benzenesulfonyl)phenyl]methyl]-1-cyano-3-pyridin-4-ylguanidine?
The InChIKey is PIMKIYSZKZIKMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5O2S/c21-15-24-20(25-17-10-12-22-13-11-17)23-14-16-6-8-19(9-7-16)28(26,27)18-4-2-1-3-5-18/h1-13H,14H2,(H2,22,23,24,25).
What are the key properties of 2-[[4-(benzenesulfonyl)phenyl]methyl]-1-cyano-3-pyridin-4-ylguanidine?
2-[[4-(benzenesulfonyl)phenyl]methyl]-1-cyano-3-pyridin-4-ylguanidine has a molecular weight of 391.46 g/mol, XLogP of 2.95, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(benzenesulfonyl)phenyl]methyl]-1-cyano-3-pyridin-4-ylguanidine is sourced from PubChem (CID 56928682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).