5-amino-4-chloro-2-(furan-2-ylmethylamino)-3-methyl-N-sulfonylbenzamide

C13H12ClN3O4S — CID 174640393

IUPAC5-amino-4-chloro-2-(furan-2-ylmethylamino)-3-methyl-N-sulfonylbenzamide
SMILESCc1c(Cl)c(N)cc(C(=O)N=S(=O)=O)c1NCc1ccco1
InChIInChI=1S/C13H12ClN3O4S/c1-7-11(14)10(15)5-9(13(18)17-22(19)20)12(7)16-6-8-3-2-4-21-8/h2-5,16H,6,15H2,1H3
InChIKeyHGERKRLVWWNSBF-UHFFFAOYSA-N
MW341.78 g/mol
LogP2.64
Rot. Bonds4

About 5-amino-4-chloro-2-(furan-2-ylmethylamino)-3-methyl-N-sulfonylbenzamide

5-amino-4-chloro-2-(furan-2-ylmethylamino)-3-methyl-N-sulfonylbenzamide (PubChem CID 174640393) has the molecular formula C13H12ClN3O4S and a molecular weight of 341.78 g/mol. Its IUPAC name is 5-amino-4-chloro-2-(furan-2-ylmethylamino)-3-methyl-N-sulfonylbenzamide.

Molecular Properties

Compound Name5-amino-4-chloro-2-(furan-2-ylmethylamino)-3-methyl-N-sulfonylbenzamide
PubChem CID174640393
Molecular FormulaC13H12ClN3O4S
Molecular Weight341.78 g/mol
Exact Mass341.02
IUPAC Name5-amino-4-chloro-2-(furan-2-ylmethylamino)-3-methyl-N-sulfonylbenzamide
SMILESCc1c(Cl)c(N)cc(C(=O)N=S(=O)=O)c1NCc1ccco1
InChIInChI=1S/C13H12ClN3O4S/c1-7-11(14)10(15)5-9(13(18)17-22(19)20)12(7)16-6-8-3-2-4-21-8/h2-5,16H,6,15H2,1H3
InChIKeyHGERKRLVWWNSBF-UHFFFAOYSA-N
XLogP2.64
TPSA114.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.78
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-amino-4-chloro-3-ethyl-2-(furan-2-ylmethylamino)-N-sulfonylbenzamide
CID 174640392
methyl 3-amino-2-(furan-2-ylmethylamino)benzoate
CID 112577605
4-chloro-3-[3-(dimethylamino)propyl]-2-(furan-2-ylmethylamino)-N-methyl-5-sulfamoylbenzamide
CID 86660780
4-chloro-3-(furan-2-ylmethylamino)-5-methylsulfonylbenzoic acid
CID 54413007
ethyl 6,8-dichloro-4-(furan-2-ylmethylamino)quinoline-3-carboxylate
CID 1189481
2-chloro-4-N-(furan-2-ylmethyl)-6-methylpyrimidine-4,5-diamine
CID 7147199
1-N-(furan-2-ylmethyl)-4-methylbenzene-1,2-diamine
CID 43349415
4-N-(furan-2-ylmethyl)-2,5-dimethylbenzene-1,4-diamine
CID 91672017
2-(3-amino-2-methylphenyl)sulfinyl-N-(furan-2-ylmethyl)propanamide
CID 81193044
5-amino-N-(furan-2-ylmethyl)-2-methylbenzamide
CID 61290383
4-chloro-3-(furan-2-ylmethylamino)benzamide
CID 43679459
2-(4-chloro-3,5-dimethylphenoxy)-N-(furan-2-ylmethyl)propanamide
CID 19191627

Frequently Asked Questions

What is the IUPAC name of 5-amino-4-chloro-2-(furan-2-ylmethylamino)-3-methyl-N-sulfonylbenzamide?
The IUPAC name of 5-amino-4-chloro-2-(furan-2-ylmethylamino)-3-methyl-N-sulfonylbenzamide (CID 174640393) is 5-amino-4-chloro-2-(furan-2-ylmethylamino)-3-methyl-N-sulfonylbenzamide.
What is the SMILES notation for 5-amino-4-chloro-2-(furan-2-ylmethylamino)-3-methyl-N-sulfonylbenzamide?
The canonical SMILES for 5-amino-4-chloro-2-(furan-2-ylmethylamino)-3-methyl-N-sulfonylbenzamide is Cc1c(Cl)c(N)cc(C(=O)N=S(=O)=O)c1NCc1ccco1.
What is the InChIKey of 5-amino-4-chloro-2-(furan-2-ylmethylamino)-3-methyl-N-sulfonylbenzamide?
The InChIKey is HGERKRLVWWNSBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN3O4S/c1-7-11(14)10(15)5-9(13(18)17-22(19)20)12(7)16-6-8-3-2-4-21-8/h2-5,16H,6,15H2,1H3.
What are the key properties of 5-amino-4-chloro-2-(furan-2-ylmethylamino)-3-methyl-N-sulfonylbenzamide?
5-amino-4-chloro-2-(furan-2-ylmethylamino)-3-methyl-N-sulfonylbenzamide has a molecular weight of 341.78 g/mol, XLogP of 2.64, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4-chloro-2-(furan-2-ylmethylamino)-3-methyl-N-sulfonylbenzamide is sourced from PubChem (CID 174640393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).