N-[4-(dimethylamino)-2-pyrrolidin-1-ylpyrimidin-5-yl]-4-fluoro-3-(2H-tetrazol-5-yl)benzenesulfonamide

C17H20FN9O2S — CID 122320087

IUPACN-[4-(dimethylamino)-2-pyrrolidin-1-ylpyrimidin-5-yl]-4-fluoro-3-(2H-tetrazol-5-yl)benzenesulfonamide
SMILESCN(C)c1nc(N2CCCC2)ncc1NS(=O)(=O)c1ccc(F)c(-c2nn[nH]n2)c1
InChIInChI=1S/C17H20FN9O2S/c1-26(2)16-14(10-19-17(20-16)27-7-3-4-8-27)23-30(28,29)11-5-6-13(18)12(9-11)15-21-24-25-22-15/h5-6,9-10,23H,3-4,7-8H2,1-2H3,(H,21,22,24,25)
InChIKeyLHFDJXWRYTVSEM-UHFFFAOYSA-N
MW433.47 g/mol
LogP1.26
Rot. Bonds6

About N-[4-(dimethylamino)-2-pyrrolidin-1-ylpyrimidin-5-yl]-4-fluoro-3-(2H-tetrazol-5-yl)benzenesulfonamide

N-[4-(dimethylamino)-2-pyrrolidin-1-ylpyrimidin-5-yl]-4-fluoro-3-(2H-tetrazol-5-yl)benzenesulfonamide (PubChem CID 122320087) has the molecular formula C17H20FN9O2S and a molecular weight of 433.47 g/mol. Its IUPAC name is N-[4-(dimethylamino)-2-pyrrolidin-1-ylpyrimidin-5-yl]-4-fluoro-3-(2H-tetrazol-5-yl)benzenesulfonamide.

Molecular Properties

Compound NameN-[4-(dimethylamino)-2-pyrrolidin-1-ylpyrimidin-5-yl]-4-fluoro-3-(2H-tetrazol-5-yl)benzenesulfonamide
PubChem CID122320087
Molecular FormulaC17H20FN9O2S
Molecular Weight433.47 g/mol
Exact Mass433.14
IUPAC NameN-[4-(dimethylamino)-2-pyrrolidin-1-ylpyrimidin-5-yl]-4-fluoro-3-(2H-tetrazol-5-yl)benzenesulfonamide
SMILESCN(C)c1nc(N2CCCC2)ncc1NS(=O)(=O)c1ccc(F)c(-c2nn[nH]n2)c1
InChIInChI=1S/C17H20FN9O2S/c1-26(2)16-14(10-19-17(20-16)27-7-3-4-8-27)23-30(28,29)11-5-6-13(18)12(9-11)15-21-24-25-22-15/h5-6,9-10,23H,3-4,7-8H2,1-2H3,(H,21,22,24,25)
InChIKeyLHFDJXWRYTVSEM-UHFFFAOYSA-N
XLogP1.26
TPSA132.89 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.47
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

N-[2,4-bis(dimethylamino)pyrimidin-5-yl]-4-fluoro-3-(2H-tetrazol-5-yl)benzenesulfonamide
CID 122319830
3,4-dichloro-N-[4-(dimethylamino)-2-pyrrolidin-1-ylpyrimidin-5-yl]benzenesulfonamide
CID 91969195
4-bromo-N-[4-(dimethylamino)-2-piperidin-1-ylpyrimidin-5-yl]benzenesulfonamide
CID 122320377
3-chloro-N-[4-(dimethylamino)-2-piperidin-1-ylpyrimidin-5-yl]-4-methylbenzenesulfonamide
CID 122320356
N-[4-(dimethylamino)-2-piperidin-1-ylpyrimidin-5-yl]-4-nitrobenzenesulfonamide
CID 122320379
N-[4-(dimethylamino)-2-morpholin-4-ylpyrimidin-5-yl]-2,3-dihydro-1-benzofuran-5-sulfonamide
CID 122320596
N-[4-(dimethylamino)-2-piperidin-1-ylpyrimidin-5-yl]-3,5-dimethyl-1H-pyrazole-4-sulfonamide
CID 122320326
N-[4-(dimethylamino)-2-piperidin-1-ylpyrimidin-5-yl]-1-(2-fluorophenyl)methanesulfonamide
CID 122320338
N-[4-(dimethylamino)-2-morpholin-4-ylpyrimidin-5-yl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 122320602
N-[4-(dimethylamino)-2-piperidin-1-ylpyrimidin-5-yl]-1-(4-methylphenyl)methanesulfonamide
CID 122320340
6-[4-[4-fluoro-3-(2H-tetrazol-5-yl)phenyl]sulfonylpiperazin-1-yl]-N,N-dimethylpyridazin-3-amine
CID 122334241
4-fluoro-N-(5-imidazo[1,2-a]pyrimidin-2-yl-2-methylphenyl)-3-(2H-tetrazol-5-yl)benzenesulfonamide
CID 122285414

Frequently Asked Questions

What is the IUPAC name of N-[4-(dimethylamino)-2-pyrrolidin-1-ylpyrimidin-5-yl]-4-fluoro-3-(2H-tetrazol-5-yl)benzenesulfonamide?
The IUPAC name of N-[4-(dimethylamino)-2-pyrrolidin-1-ylpyrimidin-5-yl]-4-fluoro-3-(2H-tetrazol-5-yl)benzenesulfonamide (CID 122320087) is N-[4-(dimethylamino)-2-pyrrolidin-1-ylpyrimidin-5-yl]-4-fluoro-3-(2H-tetrazol-5-yl)benzenesulfonamide.
What is the SMILES notation for N-[4-(dimethylamino)-2-pyrrolidin-1-ylpyrimidin-5-yl]-4-fluoro-3-(2H-tetrazol-5-yl)benzenesulfonamide?
The canonical SMILES for N-[4-(dimethylamino)-2-pyrrolidin-1-ylpyrimidin-5-yl]-4-fluoro-3-(2H-tetrazol-5-yl)benzenesulfonamide is CN(C)c1nc(N2CCCC2)ncc1NS(=O)(=O)c1ccc(F)c(-c2nn[nH]n2)c1.
What is the InChIKey of N-[4-(dimethylamino)-2-pyrrolidin-1-ylpyrimidin-5-yl]-4-fluoro-3-(2H-tetrazol-5-yl)benzenesulfonamide?
The InChIKey is LHFDJXWRYTVSEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FN9O2S/c1-26(2)16-14(10-19-17(20-16)27-7-3-4-8-27)23-30(28,29)11-5-6-13(18)12(9-11)15-21-24-25-22-15/h5-6,9-10,23H,3-4,7-8H2,1-2H3,(H,21,22,24,25).
What are the key properties of N-[4-(dimethylamino)-2-pyrrolidin-1-ylpyrimidin-5-yl]-4-fluoro-3-(2H-tetrazol-5-yl)benzenesulfonamide?
N-[4-(dimethylamino)-2-pyrrolidin-1-ylpyrimidin-5-yl]-4-fluoro-3-(2H-tetrazol-5-yl)benzenesulfonamide has a molecular weight of 433.47 g/mol, XLogP of 1.26, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(dimethylamino)-2-pyrrolidin-1-ylpyrimidin-5-yl]-4-fluoro-3-(2H-tetrazol-5-yl)benzenesulfonamide is sourced from PubChem (CID 122320087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).