2-[2-chloro-5-(dibutylsulfamoyl)phenyl]-1-(diaminomethylidene)guanidine

C16H27ClN6O2S — CID 168604578

IUPAC2-[2-chloro-5-(dibutylsulfamoyl)phenyl]-1-(diaminomethylidene)guanidine
SMILESCCCCN(CCCC)S(=O)(=O)c1ccc(Cl)c(/N=C(\N)N=C(N)N)c1
InChIInChI=1S/C16H27ClN6O2S/c1-3-5-9-23(10-6-4-2)26(24,25)12-7-8-13(17)14(11-12)21-16(20)22-15(18)19/h7-8,11H,3-6,9-10H2,1-2H3,(H6,18,19,20,21,22)
InChIKeyLPFMZWUTPKEEMV-UHFFFAOYSA-N
MW402.95 g/mol
LogP2.15
Rot. Bonds9

About 2-[2-chloro-5-(dibutylsulfamoyl)phenyl]-1-(diaminomethylidene)guanidine

2-[2-chloro-5-(dibutylsulfamoyl)phenyl]-1-(diaminomethylidene)guanidine (PubChem CID 168604578) has the molecular formula C16H27ClN6O2S and a molecular weight of 402.95 g/mol. Its IUPAC name is 2-[2-chloro-5-(dibutylsulfamoyl)phenyl]-1-(diaminomethylidene)guanidine.

Molecular Properties

Compound Name2-[2-chloro-5-(dibutylsulfamoyl)phenyl]-1-(diaminomethylidene)guanidine
PubChem CID168604578
Molecular FormulaC16H27ClN6O2S
Molecular Weight402.95 g/mol
Exact Mass402.16
IUPAC Name2-[2-chloro-5-(dibutylsulfamoyl)phenyl]-1-(diaminomethylidene)guanidine
SMILESCCCCN(CCCC)S(=O)(=O)c1ccc(Cl)c(/N=C(\N)N=C(N)N)c1
InChIInChI=1S/C16H27ClN6O2S/c1-3-5-9-23(10-6-4-2)26(24,25)12-7-8-13(17)14(11-12)21-16(20)22-15(18)19/h7-8,11H,3-6,9-10H2,1-2H3,(H6,18,19,20,21,22)
InChIKeyLPFMZWUTPKEEMV-UHFFFAOYSA-N
XLogP2.15
TPSA140.16 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.95
LogP ≤ 52.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-azido-N,N-dibutyl-4-chlorobenzenesulfonamide
CID 150333076
3-bromo-N-butyl-4-chloro-N-(2-hydroxyethyl)benzenesulfonamide
CID 106546170
2-chloro-N'-[4-(dibutylsulfamoyl)phenyl]ethanimidamide
CID 169368099
N-butyl-3-chloro-4-fluoro-N-(2-hydroxyethyl)benzenesulfonamide
CID 61448131
4-chloro-N,N-dihexylbenzenesulfonamide
CID 3310777
4-bromo-N,N-dibutyl-3-methylbenzenesulfonamide
CID 60707695
3-amino-4-chloro-N-(2-methoxyethyl)-N-(3-methoxypropyl)benzenesulfonamide
CID 61126076
N-butyl-N-(2-chloroethyl)-3-fluorobenzenesulfonamide
CID 63396722
N-butyl-3,5-dichloro-N-(2-hydroxyethyl)benzenesulfonamide
CID 61448011
N-butyl-N-(2-chloroethyl)-4-methylbenzenesulfonamide
CID 63396720
4-chloro-N,N-dipropyl-3-(trifluoromethyl)benzenesulfonamide
CID 134017324
2-[butyl-(3-sulfamoylphenyl)sulfonylamino]acetamide
CID 55702921

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-5-(dibutylsulfamoyl)phenyl]-1-(diaminomethylidene)guanidine?
The IUPAC name of 2-[2-chloro-5-(dibutylsulfamoyl)phenyl]-1-(diaminomethylidene)guanidine (CID 168604578) is 2-[2-chloro-5-(dibutylsulfamoyl)phenyl]-1-(diaminomethylidene)guanidine.
What is the SMILES notation for 2-[2-chloro-5-(dibutylsulfamoyl)phenyl]-1-(diaminomethylidene)guanidine?
The canonical SMILES for 2-[2-chloro-5-(dibutylsulfamoyl)phenyl]-1-(diaminomethylidene)guanidine is CCCCN(CCCC)S(=O)(=O)c1ccc(Cl)c(/N=C(\N)N=C(N)N)c1.
What is the InChIKey of 2-[2-chloro-5-(dibutylsulfamoyl)phenyl]-1-(diaminomethylidene)guanidine?
The InChIKey is LPFMZWUTPKEEMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27ClN6O2S/c1-3-5-9-23(10-6-4-2)26(24,25)12-7-8-13(17)14(11-12)21-16(20)22-15(18)19/h7-8,11H,3-6,9-10H2,1-2H3,(H6,18,19,20,21,22).
What are the key properties of 2-[2-chloro-5-(dibutylsulfamoyl)phenyl]-1-(diaminomethylidene)guanidine?
2-[2-chloro-5-(dibutylsulfamoyl)phenyl]-1-(diaminomethylidene)guanidine has a molecular weight of 402.95 g/mol, XLogP of 2.15, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-5-(dibutylsulfamoyl)phenyl]-1-(diaminomethylidene)guanidine is sourced from PubChem (CID 168604578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).