N-[2-(4,5,6,7-tetrahydro-1-benzofuran-4-ylamino)ethyl]methanesulfonamide

C11H18N2O3S — CID 113315133

IUPACN-[2-(4,5,6,7-tetrahydro-1-benzofuran-4-ylamino)ethyl]methanesulfonamide
SMILESCS(=O)(=O)NCCNC1CCCc2occc21
InChIInChI=1S/C11H18N2O3S/c1-17(14,15)13-7-6-12-10-3-2-4-11-9(10)5-8-16-11/h5,8,10,12-13H,2-4,6-7H2,1H3
InChIKeyMBXUZAROHDOJQH-UHFFFAOYSA-N
MW258.34 g/mol
LogP0.80
Rot. Bonds5

About N-[2-(4,5,6,7-tetrahydro-1-benzofuran-4-ylamino)ethyl]methanesulfonamide

N-[2-(4,5,6,7-tetrahydro-1-benzofuran-4-ylamino)ethyl]methanesulfonamide (PubChem CID 113315133) has the molecular formula C11H18N2O3S and a molecular weight of 258.34 g/mol. Its IUPAC name is N-[2-(4,5,6,7-tetrahydro-1-benzofuran-4-ylamino)ethyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-(4,5,6,7-tetrahydro-1-benzofuran-4-ylamino)ethyl]methanesulfonamide
PubChem CID113315133
Molecular FormulaC11H18N2O3S
Molecular Weight258.34 g/mol
Exact Mass258.10
IUPAC NameN-[2-(4,5,6,7-tetrahydro-1-benzofuran-4-ylamino)ethyl]methanesulfonamide
SMILESCS(=O)(=O)NCCNC1CCCc2occc21
InChIInChI=1S/C11H18N2O3S/c1-17(14,15)13-7-6-12-10-3-2-4-11-9(10)5-8-16-11/h5,8,10,12-13H,2-4,6-7H2,1H3
InChIKeyMBXUZAROHDOJQH-UHFFFAOYSA-N
XLogP0.80
TPSA71.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.34
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4R)-N-[2-(2-methylsulfonylethoxy)ethyl]-4,5,6,7-tetrahydro-1-benzofuran-4-amine
CID 124625423
N-[2-[[(4S)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]amino]ethyl]pyridine-3-sulfonamide
CID 99837876
N-(3-methylbutyl)-4,5,6,7-tetrahydro-1-benzofuran-4-amine
CID 43208271
3-(4,5,6,7-tetrahydro-1-benzofuran-4-ylamino)propanoic acid
CID 115466058
N-(3-piperidin-1-ylpropyl)-4,5,6,7-tetrahydro-1-benzofuran-4-amine
CID 115465990
4-(4,5,6,7-tetrahydro-1-benzofuran-4-ylamino)butanamide
CID 115466341
N-(5-methylsulfanylpentyl)-4,5,6,7-tetrahydro-1-benzofuran-4-amine
CID 107094031
N-(2-butoxyethyl)-4,5,6,7-tetrahydro-1-benzofuran-4-amine
CID 113315171
4-[2-(4,5,6,7-tetrahydro-1-benzofuran-4-ylamino)ethyl]phenol
CID 115466423
N-propyl-2-(4,5,6,7-tetrahydro-1-benzofuran-4-ylamino)acetamide
CID 115466077
N-(2,2-difluoroethyl)-4,5,6,7-tetrahydro-1-benzofuran-4-amine
CID 115466646
N-(2-methoxy-2-methylpropyl)-4,5,6,7-tetrahydro-1-benzofuran-4-amine
CID 104759614

Frequently Asked Questions

What is the IUPAC name of N-[2-(4,5,6,7-tetrahydro-1-benzofuran-4-ylamino)ethyl]methanesulfonamide?
The IUPAC name of N-[2-(4,5,6,7-tetrahydro-1-benzofuran-4-ylamino)ethyl]methanesulfonamide (CID 113315133) is N-[2-(4,5,6,7-tetrahydro-1-benzofuran-4-ylamino)ethyl]methanesulfonamide.
What is the SMILES notation for N-[2-(4,5,6,7-tetrahydro-1-benzofuran-4-ylamino)ethyl]methanesulfonamide?
The canonical SMILES for N-[2-(4,5,6,7-tetrahydro-1-benzofuran-4-ylamino)ethyl]methanesulfonamide is CS(=O)(=O)NCCNC1CCCc2occc21.
What is the InChIKey of N-[2-(4,5,6,7-tetrahydro-1-benzofuran-4-ylamino)ethyl]methanesulfonamide?
The InChIKey is MBXUZAROHDOJQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O3S/c1-17(14,15)13-7-6-12-10-3-2-4-11-9(10)5-8-16-11/h5,8,10,12-13H,2-4,6-7H2,1H3.
What are the key properties of N-[2-(4,5,6,7-tetrahydro-1-benzofuran-4-ylamino)ethyl]methanesulfonamide?
N-[2-(4,5,6,7-tetrahydro-1-benzofuran-4-ylamino)ethyl]methanesulfonamide has a molecular weight of 258.34 g/mol, XLogP of 0.80, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4,5,6,7-tetrahydro-1-benzofuran-4-ylamino)ethyl]methanesulfonamide is sourced from PubChem (CID 113315133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).