N-[(2-amino-6-methylpyrimidin-4-yl)methyl]-4-[[(E)-(2-oxooxolan-3-ylidene)methyl]amino]benzenesulfonamide

C17H19N5O4S — CID 54592310

IUPACN-[(2-amino-6-methylpyrimidin-4-yl)methyl]-4-[[(E)-(2-oxooxolan-3-ylidene)methyl]amino]benzenesulfonamide
SMILESCc1cc(CNS(=O)(=O)c2ccc(N/C=C3\CCOC3=O)cc2)nc(N)n1
InChIInChI=1S/C17H19N5O4S/c1-11-8-14(22-17(18)21-11)10-20-27(24,25)15-4-2-13(3-5-15)19-9-12-6-7-26-16(12)23/h2-5,8-9,19-20H,6-7,10H2,1H3,(H2,18,21,22)/b12-9+
InChIKeyQNOGYBUMMQYAII-FMIVXFBMSA-N
MW389.44 g/mol
LogP1.09
Rot. Bonds6

About N-[(2-amino-6-methylpyrimidin-4-yl)methyl]-4-[[(E)-(2-oxooxolan-3-ylidene)methyl]amino]benzenesulfonamide

N-[(2-amino-6-methylpyrimidin-4-yl)methyl]-4-[[(E)-(2-oxooxolan-3-ylidene)methyl]amino]benzenesulfonamide (PubChem CID 54592310) has the molecular formula C17H19N5O4S and a molecular weight of 389.44 g/mol. Its IUPAC name is N-[(2-amino-6-methylpyrimidin-4-yl)methyl]-4-[[(E)-(2-oxooxolan-3-ylidene)methyl]amino]benzenesulfonamide.

Molecular Properties

Compound NameN-[(2-amino-6-methylpyrimidin-4-yl)methyl]-4-[[(E)-(2-oxooxolan-3-ylidene)methyl]amino]benzenesulfonamide
PubChem CID54592310
Molecular FormulaC17H19N5O4S
Molecular Weight389.44 g/mol
Exact Mass389.12
IUPAC NameN-[(2-amino-6-methylpyrimidin-4-yl)methyl]-4-[[(E)-(2-oxooxolan-3-ylidene)methyl]amino]benzenesulfonamide
SMILESCc1cc(CNS(=O)(=O)c2ccc(N/C=C3\CCOC3=O)cc2)nc(N)n1
InChIInChI=1S/C17H19N5O4S/c1-11-8-14(22-17(18)21-11)10-20-27(24,25)15-4-2-13(3-5-15)19-9-12-6-7-26-16(12)23/h2-5,8-9,19-20H,6-7,10H2,1H3,(H2,18,21,22)/b12-9+
InChIKeyQNOGYBUMMQYAII-FMIVXFBMSA-N
XLogP1.09
TPSA136.30 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.44
LogP ≤ 51.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2-amino-6-methylpyrimidin-4-yl)methyl]-4-[[(E)-(2-oxooxolan-3-ylidene)methyl]amino]benzenesulfonamide?
The IUPAC name of N-[(2-amino-6-methylpyrimidin-4-yl)methyl]-4-[[(E)-(2-oxooxolan-3-ylidene)methyl]amino]benzenesulfonamide (CID 54592310) is N-[(2-amino-6-methylpyrimidin-4-yl)methyl]-4-[[(E)-(2-oxooxolan-3-ylidene)methyl]amino]benzenesulfonamide.
What is the SMILES notation for N-[(2-amino-6-methylpyrimidin-4-yl)methyl]-4-[[(E)-(2-oxooxolan-3-ylidene)methyl]amino]benzenesulfonamide?
The canonical SMILES for N-[(2-amino-6-methylpyrimidin-4-yl)methyl]-4-[[(E)-(2-oxooxolan-3-ylidene)methyl]amino]benzenesulfonamide is Cc1cc(CNS(=O)(=O)c2ccc(N/C=C3\CCOC3=O)cc2)nc(N)n1.
What is the InChIKey of N-[(2-amino-6-methylpyrimidin-4-yl)methyl]-4-[[(E)-(2-oxooxolan-3-ylidene)methyl]amino]benzenesulfonamide?
The InChIKey is QNOGYBUMMQYAII-FMIVXFBMSA-N. The full InChI is InChI=1S/C17H19N5O4S/c1-11-8-14(22-17(18)21-11)10-20-27(24,25)15-4-2-13(3-5-15)19-9-12-6-7-26-16(12)23/h2-5,8-9,19-20H,6-7,10H2,1H3,(H2,18,21,22)/b12-9+.
What are the key properties of N-[(2-amino-6-methylpyrimidin-4-yl)methyl]-4-[[(E)-(2-oxooxolan-3-ylidene)methyl]amino]benzenesulfonamide?
N-[(2-amino-6-methylpyrimidin-4-yl)methyl]-4-[[(E)-(2-oxooxolan-3-ylidene)methyl]amino]benzenesulfonamide has a molecular weight of 389.44 g/mol, XLogP of 1.09, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-amino-6-methylpyrimidin-4-yl)methyl]-4-[[(E)-(2-oxooxolan-3-ylidene)methyl]amino]benzenesulfonamide is sourced from PubChem (CID 54592310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).