1-(4-chlorophenyl)-3-cyano-2-[3-hydroxy-2,2-dimethyl-6-(phenylsulfamoyl)-3,4-dihydrochromen-4-yl]guanidine

C25H24ClN5O4S — CID 85261409

IUPAC1-(4-chlorophenyl)-3-cyano-2-[3-hydroxy-2,2-dimethyl-6-(phenylsulfamoyl)-3,4-dihydrochromen-4-yl]guanidine
SMILESCC1(C)Oc2ccc(S(=O)(=O)Nc3ccccc3)cc2C(/N=C(\NC#N)Nc2ccc(Cl)cc2)C1O
InChIInChI=1S/C25H24ClN5O4S/c1-25(2)23(32)22(30-24(28-15-27)29-17-10-8-16(26)9-11-17)20-14-19(12-13-21(20)35-25)36(33,34)31-18-6-4-3-5-7-18/h3-14,22-23,31-32H,1-2H3,(H2,28,29,30)
InChIKeyQRZQNJQZKFPNHT-UHFFFAOYSA-N
MW526.02 g/mol
LogP4.25
Rot. Bonds5

About 1-(4-chlorophenyl)-3-cyano-2-[3-hydroxy-2,2-dimethyl-6-(phenylsulfamoyl)-3,4-dihydrochromen-4-yl]guanidine

1-(4-chlorophenyl)-3-cyano-2-[3-hydroxy-2,2-dimethyl-6-(phenylsulfamoyl)-3,4-dihydrochromen-4-yl]guanidine (PubChem CID 85261409) has the molecular formula C25H24ClN5O4S and a molecular weight of 526.02 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-cyano-2-[3-hydroxy-2,2-dimethyl-6-(phenylsulfamoyl)-3,4-dihydrochromen-4-yl]guanidine.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-cyano-2-[3-hydroxy-2,2-dimethyl-6-(phenylsulfamoyl)-3,4-dihydrochromen-4-yl]guanidine
PubChem CID85261409
Molecular FormulaC25H24ClN5O4S
Molecular Weight526.02 g/mol
Exact Mass525.12
IUPAC Name1-(4-chlorophenyl)-3-cyano-2-[3-hydroxy-2,2-dimethyl-6-(phenylsulfamoyl)-3,4-dihydrochromen-4-yl]guanidine
SMILESCC1(C)Oc2ccc(S(=O)(=O)Nc3ccccc3)cc2C(/N=C(\NC#N)Nc2ccc(Cl)cc2)C1O
InChIInChI=1S/C25H24ClN5O4S/c1-25(2)23(32)22(30-24(28-15-27)29-17-10-8-16(26)9-11-17)20-14-19(12-13-21(20)35-25)36(33,34)31-18-6-4-3-5-7-18/h3-14,22-23,31-32H,1-2H3,(H2,28,29,30)
InChIKeyQRZQNJQZKFPNHT-UHFFFAOYSA-N
XLogP4.25
TPSA135.84 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.02
LogP ≤ 54.25
H-Bond Donors ≤ 54
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

1-(4-chlorophenyl)-3-cyano-2-[3-hydroxy-2,2-dimethyl-6-(4-methylpiperidin-1-yl)sulfonyl-3,4-dihydrochromen-4-yl]guanidine
CID 85261465
N-cyano-N'-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]propanimidamide
CID 15680285
4-chloro-N-phenylbenzenesulfonamide;ethane
CID 91229233
4-chloro-N-(4-phenyldiazenylphenyl)benzenesulfonamide
CID 4289928
[amino-(4-chloroanilino)methylidene]-cyano-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]azanium
CID 57234082
1-(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-phenylurea
CID 15634868
2-(4-chlorophenyl)-N-[4-(phenylsulfamoyl)phenyl]acetamide
CID 4936631
(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-N-phenyl-3,4-dihydrochromene-4-carbothioamide
CID 15054565
1-[4-[(4-chlorophenyl)sulfamoyl]phenyl]-3-(3-methylphenyl)urea
CID 4830051
5-[[7-[[N'-[7-[(3-carboxy-4-chlorophenyl)sulfonylamino]naphthalen-2-yl]-N-cyanocarbamimidoyl]amino]naphthalen-2-yl]sulfamoyl]-2-chlorobenzoic acid
CID 87938010
N-[4-[(4-chlorophenyl)sulfamoyl]phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 1334565
4-[(4-chlorophenyl)sulfonylamino]-N-ethylbenzenesulfonamide
CID 22203365

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-cyano-2-[3-hydroxy-2,2-dimethyl-6-(phenylsulfamoyl)-3,4-dihydrochromen-4-yl]guanidine?
The IUPAC name of 1-(4-chlorophenyl)-3-cyano-2-[3-hydroxy-2,2-dimethyl-6-(phenylsulfamoyl)-3,4-dihydrochromen-4-yl]guanidine (CID 85261409) is 1-(4-chlorophenyl)-3-cyano-2-[3-hydroxy-2,2-dimethyl-6-(phenylsulfamoyl)-3,4-dihydrochromen-4-yl]guanidine.
What is the SMILES notation for 1-(4-chlorophenyl)-3-cyano-2-[3-hydroxy-2,2-dimethyl-6-(phenylsulfamoyl)-3,4-dihydrochromen-4-yl]guanidine?
The canonical SMILES for 1-(4-chlorophenyl)-3-cyano-2-[3-hydroxy-2,2-dimethyl-6-(phenylsulfamoyl)-3,4-dihydrochromen-4-yl]guanidine is CC1(C)Oc2ccc(S(=O)(=O)Nc3ccccc3)cc2C(/N=C(\NC#N)Nc2ccc(Cl)cc2)C1O.
What is the InChIKey of 1-(4-chlorophenyl)-3-cyano-2-[3-hydroxy-2,2-dimethyl-6-(phenylsulfamoyl)-3,4-dihydrochromen-4-yl]guanidine?
The InChIKey is QRZQNJQZKFPNHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClN5O4S/c1-25(2)23(32)22(30-24(28-15-27)29-17-10-8-16(26)9-11-17)20-14-19(12-13-21(20)35-25)36(33,34)31-18-6-4-3-5-7-18/h3-14,22-23,31-32H,1-2H3,(H2,28,29,30).
What are the key properties of 1-(4-chlorophenyl)-3-cyano-2-[3-hydroxy-2,2-dimethyl-6-(phenylsulfamoyl)-3,4-dihydrochromen-4-yl]guanidine?
1-(4-chlorophenyl)-3-cyano-2-[3-hydroxy-2,2-dimethyl-6-(phenylsulfamoyl)-3,4-dihydrochromen-4-yl]guanidine has a molecular weight of 526.02 g/mol, XLogP of 4.25, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-cyano-2-[3-hydroxy-2,2-dimethyl-6-(phenylsulfamoyl)-3,4-dihydrochromen-4-yl]guanidine is sourced from PubChem (CID 85261409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).