N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]acetamide

C19H21N7O3S2 — CID 55665075

IUPACN-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]acetamide
SMILESCc1cc2nnc(SCC(=O)Nc3cccc(S(=O)(=O)NC4=NCCC4)c3)n2c(C)n1
InChIInChI=1S/C19H21N7O3S2/c1-12-9-17-23-24-19(26(17)13(2)21-12)30-11-18(27)22-14-5-3-6-15(10-14)31(28,29)25-16-7-4-8-20-16/h3,5-6,9-10H,4,7-8,11H2,1-2H3,(H,20,25)(H,22,27)
InChIKeyIIWFUNRRGDTEMD-UHFFFAOYSA-N
MW459.56 g/mol
LogP1.94
Rot. Bonds6

About N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]acetamide

N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]acetamide (PubChem CID 55665075) has the molecular formula C19H21N7O3S2 and a molecular weight of 459.56 g/mol. Its IUPAC name is N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]acetamide
PubChem CID55665075
Molecular FormulaC19H21N7O3S2
Molecular Weight459.56 g/mol
Exact Mass459.11
IUPAC NameN-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]acetamide
SMILESCc1cc2nnc(SCC(=O)Nc3cccc(S(=O)(=O)NC4=NCCC4)c3)n2c(C)n1
InChIInChI=1S/C19H21N7O3S2/c1-12-9-17-23-24-19(26(17)13(2)21-12)30-11-18(27)22-14-5-3-6-15(10-14)31(28,29)25-16-7-4-8-20-16/h3,5-6,9-10H,4,7-8,11H2,1-2H3,(H,20,25)(H,22,27)
InChIKeyIIWFUNRRGDTEMD-UHFFFAOYSA-N
XLogP1.94
TPSA130.71 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.56
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]acetamide with MolForge

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Related Compounds

N-[3-(dimethylsulfamoyl)-4-methylphenyl]-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]acetamide
CID 55665246
2-(1-benzyltetrazol-5-yl)sulfanyl-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide
CID 16570865
N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-4-(methylamino)butanamide
CID 119676774
2-[[4-amino-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide
CID 3457198
N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-3-methylbut-2-enamide
CID 30877296
2-[(4-methylphenyl)methylamino]-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide
CID 4597074
ethyl 4-oxo-4-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]butanoate
CID 9086897
2-(phenylcarbamoylamino)-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide
CID 24583595
N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-2-(2-piperidin-1-ylanilino)acetamide
CID 26539721
N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzamide
CID 27712069
(2S)-N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-2-phenylpentanamide
CID 9450352
[2-(tert-butylamino)-2-oxoethyl]-[2-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)anilino]-2-oxoethyl]-methylazanium
CID 8767360

Frequently Asked Questions

What is the IUPAC name of N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]acetamide?
The IUPAC name of N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]acetamide (CID 55665075) is N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]acetamide is Cc1cc2nnc(SCC(=O)Nc3cccc(S(=O)(=O)NC4=NCCC4)c3)n2c(C)n1.
What is the InChIKey of N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]acetamide?
The InChIKey is IIWFUNRRGDTEMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N7O3S2/c1-12-9-17-23-24-19(26(17)13(2)21-12)30-11-18(27)22-14-5-3-6-15(10-14)31(28,29)25-16-7-4-8-20-16/h3,5-6,9-10H,4,7-8,11H2,1-2H3,(H,20,25)(H,22,27).
What are the key properties of N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]acetamide?
N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]acetamide has a molecular weight of 459.56 g/mol, XLogP of 1.94, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 55665075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).