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

C21H19N5O2S — CID 56928256

IUPAC2-[(4-benzylsulfonylphenyl)methyl]-1-cyano-3-pyridin-4-ylguanidine
SMILESN#CN/C(=N\Cc1ccc(S(=O)(=O)Cc2ccccc2)cc1)Nc1ccncc1
InChIInChI=1S/C21H19N5O2S/c22-16-25-21(26-19-10-12-23-13-11-19)24-14-17-6-8-20(9-7-17)29(27,28)15-18-4-2-1-3-5-18/h1-13H,14-15H2,(H2,23,24,25,26)
InChIKeyYMKUVVFFJCMWQL-UHFFFAOYSA-N
MW405.48 g/mol
LogP3.09
Rot. Bonds6

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

2-[(4-benzylsulfonylphenyl)methyl]-1-cyano-3-pyridin-4-ylguanidine (PubChem CID 56928256) has the molecular formula C21H19N5O2S and a molecular weight of 405.48 g/mol. Its IUPAC name is 2-[(4-benzylsulfonylphenyl)methyl]-1-cyano-3-pyridin-4-ylguanidine.

Molecular Properties

Compound Name2-[(4-benzylsulfonylphenyl)methyl]-1-cyano-3-pyridin-4-ylguanidine
PubChem CID56928256
Molecular FormulaC21H19N5O2S
Molecular Weight405.48 g/mol
Exact Mass405.13
IUPAC Name2-[(4-benzylsulfonylphenyl)methyl]-1-cyano-3-pyridin-4-ylguanidine
SMILESN#CN/C(=N\Cc1ccc(S(=O)(=O)Cc2ccccc2)cc1)Nc1ccncc1
InChIInChI=1S/C21H19N5O2S/c22-16-25-21(26-19-10-12-23-13-11-19)24-14-17-6-8-20(9-7-17)29(27,28)15-18-4-2-1-3-5-18/h1-13H,14-15H2,(H2,23,24,25,26)
InChIKeyYMKUVVFFJCMWQL-UHFFFAOYSA-N
XLogP3.09
TPSA107.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.48
LogP ≤ 53.09
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

Urea isostere 15
CID 5329821
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
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
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

Frequently Asked Questions

What is the IUPAC name of 2-[(4-benzylsulfonylphenyl)methyl]-1-cyano-3-pyridin-4-ylguanidine?
The IUPAC name of 2-[(4-benzylsulfonylphenyl)methyl]-1-cyano-3-pyridin-4-ylguanidine (CID 56928256) is 2-[(4-benzylsulfonylphenyl)methyl]-1-cyano-3-pyridin-4-ylguanidine.
What is the SMILES notation for 2-[(4-benzylsulfonylphenyl)methyl]-1-cyano-3-pyridin-4-ylguanidine?
The canonical SMILES for 2-[(4-benzylsulfonylphenyl)methyl]-1-cyano-3-pyridin-4-ylguanidine is N#CN/C(=N\Cc1ccc(S(=O)(=O)Cc2ccccc2)cc1)Nc1ccncc1.
What is the InChIKey of 2-[(4-benzylsulfonylphenyl)methyl]-1-cyano-3-pyridin-4-ylguanidine?
The InChIKey is YMKUVVFFJCMWQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O2S/c22-16-25-21(26-19-10-12-23-13-11-19)24-14-17-6-8-20(9-7-17)29(27,28)15-18-4-2-1-3-5-18/h1-13H,14-15H2,(H2,23,24,25,26).
What are the key properties of 2-[(4-benzylsulfonylphenyl)methyl]-1-cyano-3-pyridin-4-ylguanidine?
2-[(4-benzylsulfonylphenyl)methyl]-1-cyano-3-pyridin-4-ylguanidine has a molecular weight of 405.48 g/mol, XLogP of 3.09, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-benzylsulfonylphenyl)methyl]-1-cyano-3-pyridin-4-ylguanidine is sourced from PubChem (CID 56928256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).