[3-chloro-5-(diethylsulfamoyl)phenyl] 4-(diaminomethylideneamino)benzoate

C18H21ClN4O4S — CID 14480729

IUPAC[3-chloro-5-(diethylsulfamoyl)phenyl] 4-(diaminomethylideneamino)benzoate
SMILESCCN(CC)S(=O)(=O)c1cc(Cl)cc(OC(=O)c2ccc(N=C(N)N)cc2)c1
InChIInChI=1S/C18H21ClN4O4S/c1-3-23(4-2)28(25,26)16-10-13(19)9-15(11-16)27-17(24)12-5-7-14(8-6-12)22-18(20)21/h5-11H,3-4H2,1-2H3,(H4,20,21,22)
InChIKeyMQMOPYHKIGWZAX-UHFFFAOYSA-N
MW424.91 g/mol
LogP2.49
Rot. Bonds7

About [3-chloro-5-(diethylsulfamoyl)phenyl] 4-(diaminomethylideneamino)benzoate

[3-chloro-5-(diethylsulfamoyl)phenyl] 4-(diaminomethylideneamino)benzoate (PubChem CID 14480729) has the molecular formula C18H21ClN4O4S and a molecular weight of 424.91 g/mol. Its IUPAC name is [3-chloro-5-(diethylsulfamoyl)phenyl] 4-(diaminomethylideneamino)benzoate.

Molecular Properties

Compound Name[3-chloro-5-(diethylsulfamoyl)phenyl] 4-(diaminomethylideneamino)benzoate
PubChem CID14480729
Molecular FormulaC18H21ClN4O4S
Molecular Weight424.91 g/mol
Exact Mass424.10
IUPAC Name[3-chloro-5-(diethylsulfamoyl)phenyl] 4-(diaminomethylideneamino)benzoate
SMILESCCN(CC)S(=O)(=O)c1cc(Cl)cc(OC(=O)c2ccc(N=C(N)N)cc2)c1
InChIInChI=1S/C18H21ClN4O4S/c1-3-23(4-2)28(25,26)16-10-13(19)9-15(11-16)27-17(24)12-5-7-14(8-6-12)22-18(20)21/h5-11H,3-4H2,1-2H3,(H4,20,21,22)
InChIKeyMQMOPYHKIGWZAX-UHFFFAOYSA-N
XLogP2.49
TPSA128.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.91
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-[ethyl(methyl)sulfamoyl]phenyl] 4-(diaminomethylideneamino)benzoate
CID 20575328
[4-[ethyl(propan-2-yl)sulfamoyl]phenyl] 4-(diaminomethylideneamino)benzoate
CID 20575364
methanesulfonic acid;(4-sulfamoylphenyl) 4-(diaminomethylideneamino)benzoate
CID 10342645
1,3-benzodioxol-5-yl 4-(diethylsulfamoyl)benzoate
CID 2669371
2-[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]acetate
CID 53444070
(4-methoxycarbonylphenyl) 3-(diethylsulfamoyl)benzoate
CID 2678014
methanesulfonic acid;[4-(methylsulfamoyl)phenyl] 4-(diaminomethylideneamino)benzoate
CID 20575431
(3,5-dimethoxyphenyl) 3-(diethylsulfamoyl)benzoate
CID 8753259
(4-chlorophenyl) 2-chloro-5-(diethylsulfamoyl)benzoate
CID 1330481
(4-benzoylphenyl) 4-(diethylsulfamoyl)benzoate
CID 2678971
(4-chlorophenyl) 3-(diethylsulfamoyl)-4-methylbenzoate
CID 1381664
[4-(2-methylpropanoyloxy)phenyl] 4-(diaminomethylideneamino)benzoate
CID 23341009

Frequently Asked Questions

What is the IUPAC name of [3-chloro-5-(diethylsulfamoyl)phenyl] 4-(diaminomethylideneamino)benzoate?
The IUPAC name of [3-chloro-5-(diethylsulfamoyl)phenyl] 4-(diaminomethylideneamino)benzoate (CID 14480729) is [3-chloro-5-(diethylsulfamoyl)phenyl] 4-(diaminomethylideneamino)benzoate.
What is the SMILES notation for [3-chloro-5-(diethylsulfamoyl)phenyl] 4-(diaminomethylideneamino)benzoate?
The canonical SMILES for [3-chloro-5-(diethylsulfamoyl)phenyl] 4-(diaminomethylideneamino)benzoate is CCN(CC)S(=O)(=O)c1cc(Cl)cc(OC(=O)c2ccc(N=C(N)N)cc2)c1.
What is the InChIKey of [3-chloro-5-(diethylsulfamoyl)phenyl] 4-(diaminomethylideneamino)benzoate?
The InChIKey is MQMOPYHKIGWZAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN4O4S/c1-3-23(4-2)28(25,26)16-10-13(19)9-15(11-16)27-17(24)12-5-7-14(8-6-12)22-18(20)21/h5-11H,3-4H2,1-2H3,(H4,20,21,22).
What are the key properties of [3-chloro-5-(diethylsulfamoyl)phenyl] 4-(diaminomethylideneamino)benzoate?
[3-chloro-5-(diethylsulfamoyl)phenyl] 4-(diaminomethylideneamino)benzoate has a molecular weight of 424.91 g/mol, XLogP of 2.49, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-chloro-5-(diethylsulfamoyl)phenyl] 4-(diaminomethylideneamino)benzoate is sourced from PubChem (CID 14480729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).