1-(7-chloro-3-phenylisoquinolin-1-yl)-3-(4-methylphenyl)sulfonyl-1,2-di(propan-2-yl)guanidine

C29H31ClN4O2S — CID 53496309

IUPAC1-(7-chloro-3-phenylisoquinolin-1-yl)-3-(4-methylphenyl)sulfonyl-1,2-di(propan-2-yl)guanidine
SMILESCc1ccc(S(=O)(=O)N/C(=N\C(C)C)N(c2nc(-c3ccccc3)cc3ccc(Cl)cc23)C(C)C)cc1
InChIInChI=1S/C29H31ClN4O2S/c1-19(2)31-29(33-37(35,36)25-15-11-21(5)12-16-25)34(20(3)4)28-26-18-24(30)14-13-23(26)17-27(32-28)22-9-7-6-8-10-22/h6-20H,1-5H3,(H,31,33)
InChIKeyWRGFCFKOGFBQHA-UHFFFAOYSA-N
MW535.11 g/mol
LogP6.82
Rot. Bonds6

About 1-(7-chloro-3-phenylisoquinolin-1-yl)-3-(4-methylphenyl)sulfonyl-1,2-di(propan-2-yl)guanidine

1-(7-chloro-3-phenylisoquinolin-1-yl)-3-(4-methylphenyl)sulfonyl-1,2-di(propan-2-yl)guanidine (PubChem CID 53496309) has the molecular formula C29H31ClN4O2S and a molecular weight of 535.11 g/mol. Its IUPAC name is 1-(7-chloro-3-phenylisoquinolin-1-yl)-3-(4-methylphenyl)sulfonyl-1,2-di(propan-2-yl)guanidine.

Molecular Properties

Compound Name1-(7-chloro-3-phenylisoquinolin-1-yl)-3-(4-methylphenyl)sulfonyl-1,2-di(propan-2-yl)guanidine
PubChem CID53496309
Molecular FormulaC29H31ClN4O2S
Molecular Weight535.11 g/mol
Exact Mass534.19
IUPAC Name1-(7-chloro-3-phenylisoquinolin-1-yl)-3-(4-methylphenyl)sulfonyl-1,2-di(propan-2-yl)guanidine
SMILESCc1ccc(S(=O)(=O)N/C(=N\C(C)C)N(c2nc(-c3ccccc3)cc3ccc(Cl)cc23)C(C)C)cc1
InChIInChI=1S/C29H31ClN4O2S/c1-19(2)31-29(33-37(35,36)25-15-11-21(5)12-16-25)34(20(3)4)28-26-18-24(30)14-13-23(26)17-27(32-28)22-9-7-6-8-10-22/h6-20H,1-5H3,(H,31,33)
InChIKeyWRGFCFKOGFBQHA-UHFFFAOYSA-N
XLogP6.82
TPSA74.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.11
LogP ≤ 56.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 1-(7-chloro-3-phenylisoquinolin-1-yl)-3-(4-methylphenyl)sulfonyl-1,2-di(propan-2-yl)guanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3-phenylisoquinolin-1-yl)-1,3-di(propan-2-yl)urea
CID 50906925
4-methyl-N-[2-(2-phenylquinolin-4-yl)oxypropyl]benzenesulfonamide
CID 132938718
2-(2-methyl-6-oxo-4-phenylpyrimidin-1-yl)-N-(4-methylphenyl)sulfonylacetamide
CID 7747925
(2S)-2-[[[(4-methylphenyl)sulfonylamino]-phenylmethylidene]amino]propanoate
CID 7472553
N'-(4-chlorophenyl)sulfonyl-2-phenylquinoline-4-carbohydrazide
CID 2405730
N-(7-fluoro-3-phenylisoquinolin-1-yl)-N-(4-methylphenyl)formamide
CID 102299845
6-chloro-N-[4-(methylsulfamoyl)phenyl]-2-pyridin-3-ylquinoline-4-carboxamide
CID 2965443
N-[3-(4-chlorophenyl)-1,2-oxazol-5-yl]-4-methylbenzenesulfonamide
CID 112503109
1-methyl-3-(4-methylphenyl)sulfonyl-1-[(N'-propan-2-ylcarbamimidoyl)amino]thiourea
CID 71626169
N-(2-benzoyl-5-chlorophenyl)-4-methylbenzenesulfonamide
CID 19133397
4-methyl-N-(1-phenylethenyl)benzenesulfonamide
CID 11471299
lithium;hydride;N-(4-methylphenyl)sulfonylbenzamide
CID 173095463

Frequently Asked Questions

What is the IUPAC name of 1-(7-chloro-3-phenylisoquinolin-1-yl)-3-(4-methylphenyl)sulfonyl-1,2-di(propan-2-yl)guanidine?
The IUPAC name of 1-(7-chloro-3-phenylisoquinolin-1-yl)-3-(4-methylphenyl)sulfonyl-1,2-di(propan-2-yl)guanidine (CID 53496309) is 1-(7-chloro-3-phenylisoquinolin-1-yl)-3-(4-methylphenyl)sulfonyl-1,2-di(propan-2-yl)guanidine.
What is the SMILES notation for 1-(7-chloro-3-phenylisoquinolin-1-yl)-3-(4-methylphenyl)sulfonyl-1,2-di(propan-2-yl)guanidine?
The canonical SMILES for 1-(7-chloro-3-phenylisoquinolin-1-yl)-3-(4-methylphenyl)sulfonyl-1,2-di(propan-2-yl)guanidine is Cc1ccc(S(=O)(=O)N/C(=N\C(C)C)N(c2nc(-c3ccccc3)cc3ccc(Cl)cc23)C(C)C)cc1.
What is the InChIKey of 1-(7-chloro-3-phenylisoquinolin-1-yl)-3-(4-methylphenyl)sulfonyl-1,2-di(propan-2-yl)guanidine?
The InChIKey is WRGFCFKOGFBQHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31ClN4O2S/c1-19(2)31-29(33-37(35,36)25-15-11-21(5)12-16-25)34(20(3)4)28-26-18-24(30)14-13-23(26)17-27(32-28)22-9-7-6-8-10-22/h6-20H,1-5H3,(H,31,33).
What are the key properties of 1-(7-chloro-3-phenylisoquinolin-1-yl)-3-(4-methylphenyl)sulfonyl-1,2-di(propan-2-yl)guanidine?
1-(7-chloro-3-phenylisoquinolin-1-yl)-3-(4-methylphenyl)sulfonyl-1,2-di(propan-2-yl)guanidine has a molecular weight of 535.11 g/mol, XLogP of 6.82, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-chloro-3-phenylisoquinolin-1-yl)-3-(4-methylphenyl)sulfonyl-1,2-di(propan-2-yl)guanidine is sourced from PubChem (CID 53496309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).