3-[[3-[(6-oxo-1,7-dihydropurin-8-yl)sulfanylmethyl]phenyl]carbamoyl]benzenesulfonyl fluoride

C19H14FN5O4S2 — CID 135538198

IUPAC3-[[3-[(6-oxo-1,7-dihydropurin-8-yl)sulfanylmethyl]phenyl]carbamoyl]benzenesulfonyl fluoride
SMILESO=C(Nc1cccc(CSc2nc3nc[nH]c(=O)c3[nH]2)c1)c1cccc(S(=O)(=O)F)c1
InChIInChI=1S/C19H14FN5O4S2/c20-31(28,29)14-6-2-4-12(8-14)17(26)23-13-5-1-3-11(7-13)9-30-19-24-15-16(25-19)21-10-22-18(15)27/h1-8,10H,9H2,(H,23,26)(H2,21,22,24,25,27)
InChIKeyOGKOIVUXFAHSFB-UHFFFAOYSA-N
MW459.48 g/mol
LogP2.85
Rot. Bonds6

About 3-[[3-[(6-oxo-1,7-dihydropurin-8-yl)sulfanylmethyl]phenyl]carbamoyl]benzenesulfonyl fluoride

3-[[3-[(6-oxo-1,7-dihydropurin-8-yl)sulfanylmethyl]phenyl]carbamoyl]benzenesulfonyl fluoride (PubChem CID 135538198) has the molecular formula C19H14FN5O4S2 and a molecular weight of 459.48 g/mol. Its IUPAC name is 3-[[3-[(6-oxo-1,7-dihydropurin-8-yl)sulfanylmethyl]phenyl]carbamoyl]benzenesulfonyl fluoride.

Molecular Properties

Compound Name3-[[3-[(6-oxo-1,7-dihydropurin-8-yl)sulfanylmethyl]phenyl]carbamoyl]benzenesulfonyl fluoride
PubChem CID135538198
Molecular FormulaC19H14FN5O4S2
Molecular Weight459.48 g/mol
Exact Mass459.05
IUPAC Name3-[[3-[(6-oxo-1,7-dihydropurin-8-yl)sulfanylmethyl]phenyl]carbamoyl]benzenesulfonyl fluoride
SMILESO=C(Nc1cccc(CSc2nc3nc[nH]c(=O)c3[nH]2)c1)c1cccc(S(=O)(=O)F)c1
InChIInChI=1S/C19H14FN5O4S2/c20-31(28,29)14-6-2-4-12(8-14)17(26)23-13-5-1-3-11(7-13)9-30-19-24-15-16(25-19)21-10-22-18(15)27/h1-8,10H,9H2,(H,23,26)(H2,21,22,24,25,27)
InChIKeyOGKOIVUXFAHSFB-UHFFFAOYSA-N
XLogP2.85
TPSA137.67 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.48
LogP ≤ 52.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

phenyl N-[3-[(6-oxo-1,7-dihydropurin-8-yl)sulfanylmethyl]phenyl]carbamate
CID 135460148
3-[[3-(bromomethyl)phenyl]carbamoyl]benzenesulfonyl fluoride
CID 125468112
2-(pyridin-4-ylmethylsulfanyl)-1,7-dihydropurin-6-one
CID 135999044
2-[(4-fluorophenyl)methylsulfanyl]-1,7-dihydropurin-6-one
CID 135509365
2-[3-[[3-(phenylsulfamoyl)benzoyl]amino]phenyl]acetic acid
CID 142738812
N-(3,4-dichlorophenyl)-3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
CID 20597602
N-[3-(methoxymethyl)phenyl]-3-methylsulfonylbenzamide
CID 33099883
N-(2,3-dihydro-1H-inden-5-yl)-3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
CID 20597751
N-[3-[(7H-purin-6-ylamino)methyl]phenyl]pyridine-4-carboxamide
CID 47061485
3-(dimethylsulfamoyl)-N-[3-(2-methylpropyl)phenyl]benzamide
CID 110425651
N-(3-phenylphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide
CID 20597649
N-(4-oxo-3H-quinazolin-6-yl)benzamide
CID 174817735

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[(6-oxo-1,7-dihydropurin-8-yl)sulfanylmethyl]phenyl]carbamoyl]benzenesulfonyl fluoride?
The IUPAC name of 3-[[3-[(6-oxo-1,7-dihydropurin-8-yl)sulfanylmethyl]phenyl]carbamoyl]benzenesulfonyl fluoride (CID 135538198) is 3-[[3-[(6-oxo-1,7-dihydropurin-8-yl)sulfanylmethyl]phenyl]carbamoyl]benzenesulfonyl fluoride.
What is the SMILES notation for 3-[[3-[(6-oxo-1,7-dihydropurin-8-yl)sulfanylmethyl]phenyl]carbamoyl]benzenesulfonyl fluoride?
The canonical SMILES for 3-[[3-[(6-oxo-1,7-dihydropurin-8-yl)sulfanylmethyl]phenyl]carbamoyl]benzenesulfonyl fluoride is O=C(Nc1cccc(CSc2nc3nc[nH]c(=O)c3[nH]2)c1)c1cccc(S(=O)(=O)F)c1.
What is the InChIKey of 3-[[3-[(6-oxo-1,7-dihydropurin-8-yl)sulfanylmethyl]phenyl]carbamoyl]benzenesulfonyl fluoride?
The InChIKey is OGKOIVUXFAHSFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14FN5O4S2/c20-31(28,29)14-6-2-4-12(8-14)17(26)23-13-5-1-3-11(7-13)9-30-19-24-15-16(25-19)21-10-22-18(15)27/h1-8,10H,9H2,(H,23,26)(H2,21,22,24,25,27).
What are the key properties of 3-[[3-[(6-oxo-1,7-dihydropurin-8-yl)sulfanylmethyl]phenyl]carbamoyl]benzenesulfonyl fluoride?
3-[[3-[(6-oxo-1,7-dihydropurin-8-yl)sulfanylmethyl]phenyl]carbamoyl]benzenesulfonyl fluoride has a molecular weight of 459.48 g/mol, XLogP of 2.85, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[(6-oxo-1,7-dihydropurin-8-yl)sulfanylmethyl]phenyl]carbamoyl]benzenesulfonyl fluoride is sourced from PubChem (CID 135538198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).