N-[(3-amino-4-benzyl-3,4-dihydro-2H-chromen-6-yl)methyl]-1-methylpyrazole-3-sulfonamide

C21H24N4O3S — CID 71249937

IUPACN-[(3-amino-4-benzyl-3,4-dihydro-2H-chromen-6-yl)methyl]-1-methylpyrazole-3-sulfonamide
SMILESCn1ccc(S(=O)(=O)NCc2ccc3c(c2)C(Cc2ccccc2)C(N)CO3)n1
InChIInChI=1S/C21H24N4O3S/c1-25-10-9-21(24-25)29(26,27)23-13-16-7-8-20-18(12-16)17(19(22)14-28-20)11-15-5-3-2-4-6-15/h2-10,12,17,19,23H,11,13-14,22H2,1H3
InChIKeyWFGLFEAOYYCRCD-UHFFFAOYSA-N
MW412.52 g/mol
LogP1.94
Rot. Bonds6

About N-[(3-amino-4-benzyl-3,4-dihydro-2H-chromen-6-yl)methyl]-1-methylpyrazole-3-sulfonamide

N-[(3-amino-4-benzyl-3,4-dihydro-2H-chromen-6-yl)methyl]-1-methylpyrazole-3-sulfonamide (PubChem CID 71249937) has the molecular formula C21H24N4O3S and a molecular weight of 412.52 g/mol. Its IUPAC name is N-[(3-amino-4-benzyl-3,4-dihydro-2H-chromen-6-yl)methyl]-1-methylpyrazole-3-sulfonamide.

Molecular Properties

Compound NameN-[(3-amino-4-benzyl-3,4-dihydro-2H-chromen-6-yl)methyl]-1-methylpyrazole-3-sulfonamide
PubChem CID71249937
Molecular FormulaC21H24N4O3S
Molecular Weight412.52 g/mol
Exact Mass412.16
IUPAC NameN-[(3-amino-4-benzyl-3,4-dihydro-2H-chromen-6-yl)methyl]-1-methylpyrazole-3-sulfonamide
SMILESCn1ccc(S(=O)(=O)NCc2ccc3c(c2)C(Cc2ccccc2)C(N)CO3)n1
InChIInChI=1S/C21H24N4O3S/c1-25-10-9-21(24-25)29(26,27)23-13-16-7-8-20-18(12-16)17(19(22)14-28-20)11-15-5-3-2-4-6-15/h2-10,12,17,19,23H,11,13-14,22H2,1H3
InChIKeyWFGLFEAOYYCRCD-UHFFFAOYSA-N
XLogP1.94
TPSA99.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.52
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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]-1-methylpyrazole-3-sulfonamide?
The IUPAC name of N-[(3-amino-4-benzyl-3,4-dihydro-2H-chromen-6-yl)methyl]-1-methylpyrazole-3-sulfonamide (CID 71249937) is N-[(3-amino-4-benzyl-3,4-dihydro-2H-chromen-6-yl)methyl]-1-methylpyrazole-3-sulfonamide.
What is the SMILES notation for N-[(3-amino-4-benzyl-3,4-dihydro-2H-chromen-6-yl)methyl]-1-methylpyrazole-3-sulfonamide?
The canonical SMILES for N-[(3-amino-4-benzyl-3,4-dihydro-2H-chromen-6-yl)methyl]-1-methylpyrazole-3-sulfonamide is Cn1ccc(S(=O)(=O)NCc2ccc3c(c2)C(Cc2ccccc2)C(N)CO3)n1.
What is the InChIKey of N-[(3-amino-4-benzyl-3,4-dihydro-2H-chromen-6-yl)methyl]-1-methylpyrazole-3-sulfonamide?
The InChIKey is WFGLFEAOYYCRCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O3S/c1-25-10-9-21(24-25)29(26,27)23-13-16-7-8-20-18(12-16)17(19(22)14-28-20)11-15-5-3-2-4-6-15/h2-10,12,17,19,23H,11,13-14,22H2,1H3.
What are the key properties of N-[(3-amino-4-benzyl-3,4-dihydro-2H-chromen-6-yl)methyl]-1-methylpyrazole-3-sulfonamide?
N-[(3-amino-4-benzyl-3,4-dihydro-2H-chromen-6-yl)methyl]-1-methylpyrazole-3-sulfonamide has a molecular weight of 412.52 g/mol, XLogP of 1.94, 6 rotatable bonds, 2 hydrogen bond donors, and 6 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]-1-methylpyrazole-3-sulfonamide is sourced from PubChem (CID 71249937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).