N-[(3-amino-4-benzyl-3,4-dihydro-2H-chromen-6-yl)methyl]thiophene-3-sulfonamide

C21H22N2O3S2 — CID 71249940

IUPACN-[(3-amino-4-benzyl-3,4-dihydro-2H-chromen-6-yl)methyl]thiophene-3-sulfonamide
SMILESNC1COc2ccc(CNS(=O)(=O)c3ccsc3)cc2C1Cc1ccccc1
InChIInChI=1S/C21H22N2O3S2/c22-20-13-26-21-7-6-16(12-23-28(24,25)17-8-9-27-14-17)11-19(21)18(20)10-15-4-2-1-3-5-15/h1-9,11,14,18,20,23H,10,12-13,22H2
InChIKeyVAGYZUAREMKTIQ-UHFFFAOYSA-N
MW414.55 g/mol
LogP3.27
Rot. Bonds6

About N-[(3-amino-4-benzyl-3,4-dihydro-2H-chromen-6-yl)methyl]thiophene-3-sulfonamide

N-[(3-amino-4-benzyl-3,4-dihydro-2H-chromen-6-yl)methyl]thiophene-3-sulfonamide (PubChem CID 71249940) has the molecular formula C21H22N2O3S2 and a molecular weight of 414.55 g/mol. Its IUPAC name is N-[(3-amino-4-benzyl-3,4-dihydro-2H-chromen-6-yl)methyl]thiophene-3-sulfonamide.

Molecular Properties

Compound NameN-[(3-amino-4-benzyl-3,4-dihydro-2H-chromen-6-yl)methyl]thiophene-3-sulfonamide
PubChem CID71249940
Molecular FormulaC21H22N2O3S2
Molecular Weight414.55 g/mol
Exact Mass414.11
IUPAC NameN-[(3-amino-4-benzyl-3,4-dihydro-2H-chromen-6-yl)methyl]thiophene-3-sulfonamide
SMILESNC1COc2ccc(CNS(=O)(=O)c3ccsc3)cc2C1Cc1ccccc1
InChIInChI=1S/C21H22N2O3S2/c22-20-13-26-21-7-6-16(12-23-28(24,25)17-8-9-27-14-17)11-19(21)18(20)10-15-4-2-1-3-5-15/h1-9,11,14,18,20,23H,10,12-13,22H2
InChIKeyVAGYZUAREMKTIQ-UHFFFAOYSA-N
XLogP3.27
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.55
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(3-amino-4-benzyl-3,4-dihydro-2H-chromen-6-yl)methyl]thiophene-3-sulfonamide?
The IUPAC name of N-[(3-amino-4-benzyl-3,4-dihydro-2H-chromen-6-yl)methyl]thiophene-3-sulfonamide (CID 71249940) is N-[(3-amino-4-benzyl-3,4-dihydro-2H-chromen-6-yl)methyl]thiophene-3-sulfonamide.
What is the SMILES notation for N-[(3-amino-4-benzyl-3,4-dihydro-2H-chromen-6-yl)methyl]thiophene-3-sulfonamide?
The canonical SMILES for N-[(3-amino-4-benzyl-3,4-dihydro-2H-chromen-6-yl)methyl]thiophene-3-sulfonamide is NC1COc2ccc(CNS(=O)(=O)c3ccsc3)cc2C1Cc1ccccc1.
What is the InChIKey of N-[(3-amino-4-benzyl-3,4-dihydro-2H-chromen-6-yl)methyl]thiophene-3-sulfonamide?
The InChIKey is VAGYZUAREMKTIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O3S2/c22-20-13-26-21-7-6-16(12-23-28(24,25)17-8-9-27-14-17)11-19(21)18(20)10-15-4-2-1-3-5-15/h1-9,11,14,18,20,23H,10,12-13,22H2.
What are the key properties of N-[(3-amino-4-benzyl-3,4-dihydro-2H-chromen-6-yl)methyl]thiophene-3-sulfonamide?
N-[(3-amino-4-benzyl-3,4-dihydro-2H-chromen-6-yl)methyl]thiophene-3-sulfonamide has a molecular weight of 414.55 g/mol, XLogP of 3.27, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-amino-4-benzyl-3,4-dihydro-2H-chromen-6-yl)methyl]thiophene-3-sulfonamide is sourced from PubChem (CID 71249940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).