3-amino-N-[(5-bromofuran-2-yl)methyl]-5-chloro-N,4-dimethylbenzenesulfonamide

C13H14BrClN2O3S — CID 61115068

IUPAC3-amino-N-[(5-bromofuran-2-yl)methyl]-5-chloro-N,4-dimethylbenzenesulfonamide
SMILESCc1c(N)cc(S(=O)(=O)N(C)Cc2ccc(Br)o2)cc1Cl
InChIInChI=1S/C13H14BrClN2O3S/c1-8-11(15)5-10(6-12(8)16)21(18,19)17(2)7-9-3-4-13(14)20-9/h3-6H,7,16H2,1-2H3
InChIKeyNFCBUZZHVYPISB-UHFFFAOYSA-N
MW393.69 g/mol
LogP3.41
Rot. Bonds4

About 3-amino-N-[(5-bromofuran-2-yl)methyl]-5-chloro-N,4-dimethylbenzenesulfonamide

3-amino-N-[(5-bromofuran-2-yl)methyl]-5-chloro-N,4-dimethylbenzenesulfonamide (PubChem CID 61115068) has the molecular formula C13H14BrClN2O3S and a molecular weight of 393.69 g/mol. Its IUPAC name is 3-amino-N-[(5-bromofuran-2-yl)methyl]-5-chloro-N,4-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name3-amino-N-[(5-bromofuran-2-yl)methyl]-5-chloro-N,4-dimethylbenzenesulfonamide
PubChem CID61115068
Molecular FormulaC13H14BrClN2O3S
Molecular Weight393.69 g/mol
Exact Mass391.96
IUPAC Name3-amino-N-[(5-bromofuran-2-yl)methyl]-5-chloro-N,4-dimethylbenzenesulfonamide
SMILESCc1c(N)cc(S(=O)(=O)N(C)Cc2ccc(Br)o2)cc1Cl
InChIInChI=1S/C13H14BrClN2O3S/c1-8-11(15)5-10(6-12(8)16)21(18,19)17(2)7-9-3-4-13(14)20-9/h3-6H,7,16H2,1-2H3
InChIKeyNFCBUZZHVYPISB-UHFFFAOYSA-N
XLogP3.41
TPSA76.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.69
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-amino-N-[(5-bromofuran-2-yl)methyl]-N,4,5-trimethylbenzenesulfonamide
CID 61115072
N-[(5-bromofuran-2-yl)methyl]-4-methoxy-N,3,5-trimethylbenzenesulfonamide
CID 112823204
3-amino-5-chloro-N-(cyclopropylmethyl)-N,4-dimethylbenzenesulfonamide
CID 54904750
2-bromo-5-[[methyl(sulfamoyl)amino]methyl]furan
CID 112684674
N-[(5-bromofuran-2-yl)methyl]-2-chloro-N,4-dimethyl-1,3-thiazole-5-sulfonamide
CID 61047016
3-amino-5-chloro-N,4-dimethyl-N-[(2-methylcyclopropyl)methyl]benzenesulfonamide
CID 63879071
4-[(5-bromofuran-2-yl)methyl-methylsulfamoyl]thiophene-2-carboxylic acid
CID 61073791
3-amino-N-butan-2-yl-5-chloro-N-ethyl-4-methylbenzenesulfonamide
CID 43274192
4-amino-2,6-dichloro-N-methyl-N-[(5-methylfuran-2-yl)methyl]benzenesulfonamide
CID 43526057
N-[(5-bromofuran-2-yl)methyl-methylsulfamoyl]-N-ethylethanamine
CID 86984289
3-amino-5-chloro-N-cyclopentyl-N,4-dimethylbenzenesulfonamide
CID 43266875
3-amino-5-chloro-N,4-dimethyl-N-(oxan-4-yl)benzenesulfonamide
CID 43610678

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[(5-bromofuran-2-yl)methyl]-5-chloro-N,4-dimethylbenzenesulfonamide?
The IUPAC name of 3-amino-N-[(5-bromofuran-2-yl)methyl]-5-chloro-N,4-dimethylbenzenesulfonamide (CID 61115068) is 3-amino-N-[(5-bromofuran-2-yl)methyl]-5-chloro-N,4-dimethylbenzenesulfonamide.
What is the SMILES notation for 3-amino-N-[(5-bromofuran-2-yl)methyl]-5-chloro-N,4-dimethylbenzenesulfonamide?
The canonical SMILES for 3-amino-N-[(5-bromofuran-2-yl)methyl]-5-chloro-N,4-dimethylbenzenesulfonamide is Cc1c(N)cc(S(=O)(=O)N(C)Cc2ccc(Br)o2)cc1Cl.
What is the InChIKey of 3-amino-N-[(5-bromofuran-2-yl)methyl]-5-chloro-N,4-dimethylbenzenesulfonamide?
The InChIKey is NFCBUZZHVYPISB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrClN2O3S/c1-8-11(15)5-10(6-12(8)16)21(18,19)17(2)7-9-3-4-13(14)20-9/h3-6H,7,16H2,1-2H3.
What are the key properties of 3-amino-N-[(5-bromofuran-2-yl)methyl]-5-chloro-N,4-dimethylbenzenesulfonamide?
3-amino-N-[(5-bromofuran-2-yl)methyl]-5-chloro-N,4-dimethylbenzenesulfonamide has a molecular weight of 393.69 g/mol, XLogP of 3.41, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[(5-bromofuran-2-yl)methyl]-5-chloro-N,4-dimethylbenzenesulfonamide is sourced from PubChem (CID 61115068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).