N'-[(3,4-dichlorophenyl)methylamino]-4-(1,3-thiazol-2-ylsulfamoyl)benzenecarboximidamide

C17H15Cl2N5O2S2 — CID 86611701

IUPACN'-[(3,4-dichlorophenyl)methylamino]-4-(1,3-thiazol-2-ylsulfamoyl)benzenecarboximidamide
SMILESNC(=NNCc1ccc(Cl)c(Cl)c1)c1ccc(S(=O)(=O)Nc2nccs2)cc1
InChIInChI=1S/C17H15Cl2N5O2S2/c18-14-6-1-11(9-15(14)19)10-22-23-16(20)12-2-4-13(5-3-12)28(25,26)24-17-21-7-8-27-17/h1-9,22H,10H2,(H2,20,23)(H,21,24)
InChIKeyWGJDGAHVZGHBRP-UHFFFAOYSA-N
MW456.38 g/mol
LogP3.66
Rot. Bonds7

About N'-[(3,4-dichlorophenyl)methylamino]-4-(1,3-thiazol-2-ylsulfamoyl)benzenecarboximidamide

N'-[(3,4-dichlorophenyl)methylamino]-4-(1,3-thiazol-2-ylsulfamoyl)benzenecarboximidamide (PubChem CID 86611701) has the molecular formula C17H15Cl2N5O2S2 and a molecular weight of 456.38 g/mol. Its IUPAC name is N'-[(3,4-dichlorophenyl)methylamino]-4-(1,3-thiazol-2-ylsulfamoyl)benzenecarboximidamide.

Molecular Properties

Compound NameN'-[(3,4-dichlorophenyl)methylamino]-4-(1,3-thiazol-2-ylsulfamoyl)benzenecarboximidamide
PubChem CID86611701
Molecular FormulaC17H15Cl2N5O2S2
Molecular Weight456.38 g/mol
Exact Mass455.00
IUPAC NameN'-[(3,4-dichlorophenyl)methylamino]-4-(1,3-thiazol-2-ylsulfamoyl)benzenecarboximidamide
SMILESNC(=NNCc1ccc(Cl)c(Cl)c1)c1ccc(S(=O)(=O)Nc2nccs2)cc1
InChIInChI=1S/C17H15Cl2N5O2S2/c18-14-6-1-11(9-15(14)19)10-22-23-16(20)12-2-4-13(5-3-12)28(25,26)24-17-21-7-8-27-17/h1-9,22H,10H2,(H2,20,23)(H,21,24)
InChIKeyWGJDGAHVZGHBRP-UHFFFAOYSA-N
XLogP3.66
TPSA109.47 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.38
LogP ≤ 53.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-chloro-3-(2-cyanopropan-2-yl)phenyl]methyl]-4-(1,3-thiazol-2-ylsulfamoyl)benzamide
CID 45137461
4-(2-chloroethyl)-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 28719509
2-chloro-5-(1,3-thiazol-2-ylsulfamoyl)benzoic acid
CID 28536256
N-[(2,4-dichlorophenyl)methyl]-4-(1,3-thiazol-2-ylsulfamoyl)benzamide
CID 87487495
4-[(4-aminophenyl)methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 71580375
2,4,5-trichloro-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]benzenesulfonamide
CID 3577500
4-chloro-3-[(propan-2-ylamino)methyl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 106031796
4-chloro-3-[(cyclopropylamino)methyl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 106031911
N-[(3-phenylphenyl)methyl]-4-(1,3-thiazol-2-ylsulfamoyl)benzamide
CID 87488273
1-(3,4-dichlorobenzoyl)-N-(1,3-thiazol-2-yl)indole-5-sulfonamide
CID 59432877
2-[[4-(1,3-thiazol-2-ylsulfamoyl)benzoyl]amino]acetic acid
CID 146122970
N-[[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-4-(1,3-thiazol-2-ylsulfamoyl)benzamide
CID 87488149

Frequently Asked Questions

What is the IUPAC name of N'-[(3,4-dichlorophenyl)methylamino]-4-(1,3-thiazol-2-ylsulfamoyl)benzenecarboximidamide?
The IUPAC name of N'-[(3,4-dichlorophenyl)methylamino]-4-(1,3-thiazol-2-ylsulfamoyl)benzenecarboximidamide (CID 86611701) is N'-[(3,4-dichlorophenyl)methylamino]-4-(1,3-thiazol-2-ylsulfamoyl)benzenecarboximidamide.
What is the SMILES notation for N'-[(3,4-dichlorophenyl)methylamino]-4-(1,3-thiazol-2-ylsulfamoyl)benzenecarboximidamide?
The canonical SMILES for N'-[(3,4-dichlorophenyl)methylamino]-4-(1,3-thiazol-2-ylsulfamoyl)benzenecarboximidamide is NC(=NNCc1ccc(Cl)c(Cl)c1)c1ccc(S(=O)(=O)Nc2nccs2)cc1.
What is the InChIKey of N'-[(3,4-dichlorophenyl)methylamino]-4-(1,3-thiazol-2-ylsulfamoyl)benzenecarboximidamide?
The InChIKey is WGJDGAHVZGHBRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15Cl2N5O2S2/c18-14-6-1-11(9-15(14)19)10-22-23-16(20)12-2-4-13(5-3-12)28(25,26)24-17-21-7-8-27-17/h1-9,22H,10H2,(H2,20,23)(H,21,24).
What are the key properties of N'-[(3,4-dichlorophenyl)methylamino]-4-(1,3-thiazol-2-ylsulfamoyl)benzenecarboximidamide?
N'-[(3,4-dichlorophenyl)methylamino]-4-(1,3-thiazol-2-ylsulfamoyl)benzenecarboximidamide has a molecular weight of 456.38 g/mol, XLogP of 3.66, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(3,4-dichlorophenyl)methylamino]-4-(1,3-thiazol-2-ylsulfamoyl)benzenecarboximidamide is sourced from PubChem (CID 86611701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).