4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoyl cyanide

C13H10ClN3O4S — CID 141273993

IUPAC4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoyl cyanide
SMILESN#CC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1NCc1ccco1
InChIInChI=1S/C13H10ClN3O4S/c14-10-5-11(17-7-8-2-1-3-21-8)9(12(18)6-15)4-13(10)22(16,19)20/h1-5,17H,7H2,(H2,16,19,20)
InChIKeyMCXRQIDVOYSIKY-UHFFFAOYSA-N
MW339.76 g/mol
LogP1.90
Rot. Bonds5

About 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoyl cyanide

4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoyl cyanide (PubChem CID 141273993) has the molecular formula C13H10ClN3O4S and a molecular weight of 339.76 g/mol. Its IUPAC name is 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoyl cyanide.

Molecular Properties

Compound Name4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoyl cyanide
PubChem CID141273993
Molecular FormulaC13H10ClN3O4S
Molecular Weight339.76 g/mol
Exact Mass339.01
IUPAC Name4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoyl cyanide
SMILESN#CC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1NCc1ccco1
InChIInChI=1S/C13H10ClN3O4S/c14-10-5-11(17-7-8-2-1-3-21-8)9(12(18)6-15)4-13(10)22(16,19)20/h1-5,17H,7H2,(H2,16,19,20)
InChIKeyMCXRQIDVOYSIKY-UHFFFAOYSA-N
XLogP1.90
TPSA126.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.76
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

CID 68522905
CID 68522905
potassium;4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoate;hydrochloride
CID 138402493
2-methoxyethyl 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoate
CID 118302031
methanethioyl 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoate
CID 87081207
(1-ethoxy-1-oxopropan-2-yl) 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoate
CID 155796067
2-chloro-4-(furan-2-ylmethylamino)-5-(imidazole-1-carbonyl)benzenesulfonamide
CID 58344429
S-[3-(dimethylamino)propyl] 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzenecarbothioate
CID 46853545
4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoic acid;(2S)-2,6-diaminohexanoic acid
CID 18649645
4-chloro-2-(furan-2-ylmethylamino)-N-(2-piperidin-1-ylethyl)-5-sulfamoylbenzamide
CID 66628217
4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoic acid;2-[4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoyl]oxyacetic acid;(2-ethoxy-2-oxoethyl) 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoate;ethyl 2-bromoacetate
CID 162125317
3-(furan-2-ylmethylamino)-2-methylbenzenesulfonamide
CID 54867068
4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoic acid;5-O-ethyl 3-O-methyl 4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 70405921

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoyl cyanide?
The IUPAC name of 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoyl cyanide (CID 141273993) is 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoyl cyanide.
What is the SMILES notation for 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoyl cyanide?
The canonical SMILES for 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoyl cyanide is N#CC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1NCc1ccco1.
What is the InChIKey of 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoyl cyanide?
The InChIKey is MCXRQIDVOYSIKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClN3O4S/c14-10-5-11(17-7-8-2-1-3-21-8)9(12(18)6-15)4-13(10)22(16,19)20/h1-5,17H,7H2,(H2,16,19,20).
What are the key properties of 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoyl cyanide?
4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoyl cyanide has a molecular weight of 339.76 g/mol, XLogP of 1.90, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoyl cyanide is sourced from PubChem (CID 141273993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).