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N-[2-(aminomethyl)cyclohexyl]-5-bromo-2,3-dihydro-1-benzofuran-7-sulfonamide

C15H21BrN2O3S — CID 120711177

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACN-[2-(aminomethyl)cyclohexyl]-5-bromo-2,3-dihydro-1-benzofuran-7-sulfonamide
SMILESNCC1CCCCC1NS(=O)(=O)c1cc(Br)cc2c1OCC2
InChIInChI=1S/C15H21BrN2O3S/c16-12-7-10-5-6-21-15(10)14(8-12)22(19,20)18-13-4-2-1-3-11(13)9-17/h7-8,11,13,18H,1-6,9,17H2
InChIKeyJATDVRJLKDAYST-UHFFFAOYSA-N
MW389.32 g/mol
LogP2.18
Rot. Bonds4

About N-[2-(aminomethyl)cyclohexyl]-5-bromo-2,3-dihydro-1-benzofuran-7-sulfonamide

N-[2-(aminomethyl)cyclohexyl]-5-bromo-2,3-dihydro-1-benzofuran-7-sulfonamide (PubChem CID 120711177) has the molecular formula C15H21BrN2O3S and a molecular weight of 389.32 g/mol. Its IUPAC name is N-[2-(aminomethyl)cyclohexyl]-5-bromo-2,3-dihydro-1-benzofuran-7-sulfonamide.

Molecular Properties

Compound NameN-[2-(aminomethyl)cyclohexyl]-5-bromo-2,3-dihydro-1-benzofuran-7-sulfonamide
PubChem CID120711177
Molecular FormulaC15H21BrN2O3S
Molecular Weight389.32 g/mol
Exact Mass388.05
IUPAC NameN-[2-(aminomethyl)cyclohexyl]-5-bromo-2,3-dihydro-1-benzofuran-7-sulfonamide
SMILESNCC1CCCCC1NS(=O)(=O)c1cc(Br)cc2c1OCC2
InChIInChI=1S/C15H21BrN2O3S/c16-12-7-10-5-6-21-15(10)14(8-12)22(19,20)18-13-4-2-1-3-11(13)9-17/h7-8,11,13,18H,1-6,9,17H2
InChIKeyJATDVRJLKDAYST-UHFFFAOYSA-N
XLogP2.18
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.32
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-(aminomethyl)cyclohexyl]-5-bromo-2,3-dihydro-1-benzofuran-7-sulfonamide?
The IUPAC name of N-[2-(aminomethyl)cyclohexyl]-5-bromo-2,3-dihydro-1-benzofuran-7-sulfonamide (CID 120711177) is N-[2-(aminomethyl)cyclohexyl]-5-bromo-2,3-dihydro-1-benzofuran-7-sulfonamide.
What is the SMILES notation for N-[2-(aminomethyl)cyclohexyl]-5-bromo-2,3-dihydro-1-benzofuran-7-sulfonamide?
The canonical SMILES for N-[2-(aminomethyl)cyclohexyl]-5-bromo-2,3-dihydro-1-benzofuran-7-sulfonamide is NCC1CCCCC1NS(=O)(=O)c1cc(Br)cc2c1OCC2.
What is the InChIKey of N-[2-(aminomethyl)cyclohexyl]-5-bromo-2,3-dihydro-1-benzofuran-7-sulfonamide?
The InChIKey is JATDVRJLKDAYST-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrN2O3S/c16-12-7-10-5-6-21-15(10)14(8-12)22(19,20)18-13-4-2-1-3-11(13)9-17/h7-8,11,13,18H,1-6,9,17H2.
What are the key properties of N-[2-(aminomethyl)cyclohexyl]-5-bromo-2,3-dihydro-1-benzofuran-7-sulfonamide?
N-[2-(aminomethyl)cyclohexyl]-5-bromo-2,3-dihydro-1-benzofuran-7-sulfonamide has a molecular weight of 389.32 g/mol, XLogP of 2.18, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(aminomethyl)cyclohexyl]-5-bromo-2,3-dihydro-1-benzofuran-7-sulfonamide is sourced from PubChem (CID 120711177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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