4-amino-N-[(5R)-1-methyl-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzenesulfonamide

C14H12F3N5O5S — CID 2236873

IUPAC4-amino-N-[(5R)-1-methyl-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzenesulfonamide
SMILESCn1c2c(c(=O)[nH]c1=O)[C@](NS(=O)(=O)c1ccc(N)cc1)(C(F)(F)F)C(=O)N2
InChIInChI=1S/C14H12F3N5O5S/c1-22-9-8(10(23)20-12(22)25)13(11(24)19-9,14(15,16)17)21-28(26,27)7-4-2-6(18)3-5-7/h2-5,21H,18H2,1H3,(H,19,24)(H,20,23,25)/t13-/m1/s1
InChIKeyMMZFQUISAFCXDS-CYBMUJFWSA-N
MW419.34 g/mol
LogP-0.66
Rot. Bonds3

About 4-amino-N-[(5R)-1-methyl-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzenesulfonamide

4-amino-N-[(5R)-1-methyl-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzenesulfonamide (PubChem CID 2236873) has the molecular formula C14H12F3N5O5S and a molecular weight of 419.34 g/mol. Its IUPAC name is 4-amino-N-[(5R)-1-methyl-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-amino-N-[(5R)-1-methyl-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzenesulfonamide
PubChem CID2236873
Molecular FormulaC14H12F3N5O5S
Molecular Weight419.34 g/mol
Exact Mass419.05
IUPAC Name4-amino-N-[(5R)-1-methyl-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzenesulfonamide
SMILESCn1c2c(c(=O)[nH]c1=O)[C@](NS(=O)(=O)c1ccc(N)cc1)(C(F)(F)F)C(=O)N2
InChIInChI=1S/C14H12F3N5O5S/c1-22-9-8(10(23)20-12(22)25)13(11(24)19-9,14(15,16)17)21-28(26,27)7-4-2-6(18)3-5-7/h2-5,21H,18H2,1H3,(H,19,24)(H,20,23,25)/t13-/m1/s1
InChIKeyMMZFQUISAFCXDS-CYBMUJFWSA-N
XLogP-0.66
TPSA156.15 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.34
LogP ≤ 5-0.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[(5R)-1-methyl-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzenesulfonamide?
The IUPAC name of 4-amino-N-[(5R)-1-methyl-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzenesulfonamide (CID 2236873) is 4-amino-N-[(5R)-1-methyl-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzenesulfonamide.
What is the SMILES notation for 4-amino-N-[(5R)-1-methyl-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzenesulfonamide?
The canonical SMILES for 4-amino-N-[(5R)-1-methyl-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzenesulfonamide is Cn1c2c(c(=O)[nH]c1=O)[C@](NS(=O)(=O)c1ccc(N)cc1)(C(F)(F)F)C(=O)N2.
What is the InChIKey of 4-amino-N-[(5R)-1-methyl-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzenesulfonamide?
The InChIKey is MMZFQUISAFCXDS-CYBMUJFWSA-N. The full InChI is InChI=1S/C14H12F3N5O5S/c1-22-9-8(10(23)20-12(22)25)13(11(24)19-9,14(15,16)17)21-28(26,27)7-4-2-6(18)3-5-7/h2-5,21H,18H2,1H3,(H,19,24)(H,20,23,25)/t13-/m1/s1.
What are the key properties of 4-amino-N-[(5R)-1-methyl-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzenesulfonamide?
4-amino-N-[(5R)-1-methyl-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzenesulfonamide has a molecular weight of 419.34 g/mol, XLogP of -0.66, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[(5R)-1-methyl-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzenesulfonamide is sourced from PubChem (CID 2236873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).