N-[4-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-4-fluoro-3-(2H-tetrazol-5-yl)benzenesulfonamide

C22H24FN9O2S — CID 122296927

IUPACN-[4-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-4-fluoro-3-(2H-tetrazol-5-yl)benzenesulfonamide
SMILESCCN(CC)c1cc(Nc2ccc(NS(=O)(=O)c3ccc(F)c(-c4nn[nH]n4)c3)cc2)nc(C)n1
InChIInChI=1S/C22H24FN9O2S/c1-4-32(5-2)21-13-20(24-14(3)25-21)26-15-6-8-16(9-7-15)29-35(33,34)17-10-11-19(23)18(12-17)22-27-30-31-28-22/h6-13,29H,4-5H2,1-3H3,(H,24,25,26)(H,27,28,30,31)
InChIKeyNYGSMKVOOQYQHA-UHFFFAOYSA-N
MW497.56 g/mol
LogP3.49
Rot. Bonds9

About N-[4-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-4-fluoro-3-(2H-tetrazol-5-yl)benzenesulfonamide

N-[4-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-4-fluoro-3-(2H-tetrazol-5-yl)benzenesulfonamide (PubChem CID 122296927) has the molecular formula C22H24FN9O2S and a molecular weight of 497.56 g/mol. Its IUPAC name is N-[4-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-4-fluoro-3-(2H-tetrazol-5-yl)benzenesulfonamide.

Molecular Properties

Compound NameN-[4-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-4-fluoro-3-(2H-tetrazol-5-yl)benzenesulfonamide
PubChem CID122296927
Molecular FormulaC22H24FN9O2S
Molecular Weight497.56 g/mol
Exact Mass497.18
IUPAC NameN-[4-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-4-fluoro-3-(2H-tetrazol-5-yl)benzenesulfonamide
SMILESCCN(CC)c1cc(Nc2ccc(NS(=O)(=O)c3ccc(F)c(-c4nn[nH]n4)c3)cc2)nc(C)n1
InChIInChI=1S/C22H24FN9O2S/c1-4-32(5-2)21-13-20(24-14(3)25-21)26-15-6-8-16(9-7-15)29-35(33,34)17-10-11-19(23)18(12-17)22-27-30-31-28-22/h6-13,29H,4-5H2,1-3H3,(H,24,25,26)(H,27,28,30,31)
InChIKeyNYGSMKVOOQYQHA-UHFFFAOYSA-N
XLogP3.49
TPSA141.68 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.56
LogP ≤ 53.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

N-[4-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-4-fluorobenzenesulfonamide
CID 50752358
4-fluoro-N-[4-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]-3-(2H-tetrazol-5-yl)benzenesulfonamide
CID 122317339
N-[4-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-4-ethylbenzenesulfonamide
CID 122296687
4-fluoro-N-[4-[(6-pyrazol-1-ylpyridazin-3-yl)amino]phenyl]-3-(2H-tetrazol-5-yl)benzenesulfonamide
CID 122292201
N-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-3,4-difluorobenzenesulfonamide
CID 122296515
N-[2-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]-4-fluoro-3-(2H-tetrazol-5-yl)benzenesulfonamide
CID 122293530
4-fluoro-N-[4-(8-methylimidazo[1,2-a]pyridin-2-yl)phenyl]-3-(2H-tetrazol-5-yl)benzenesulfonamide
CID 122284592
N-[4-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]thiophene-2-sulfonamide
CID 46270820
4-fluoro-N-(4-imidazo[1,2-a]pyridin-2-ylphenyl)-3-(2H-tetrazol-5-yl)benzenesulfonamide
CID 122284170
5-chloro-N-[4-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]thiophene-2-sulfonamide
CID 122296879
N-[4-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-4-fluorobenzamide
CID 122296595
4-ethoxy-3-fluoro-N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]benzenesulfonamide
CID 122297837

Frequently Asked Questions

What is the IUPAC name of N-[4-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-4-fluoro-3-(2H-tetrazol-5-yl)benzenesulfonamide?
The IUPAC name of N-[4-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-4-fluoro-3-(2H-tetrazol-5-yl)benzenesulfonamide (CID 122296927) is N-[4-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-4-fluoro-3-(2H-tetrazol-5-yl)benzenesulfonamide.
What is the SMILES notation for N-[4-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-4-fluoro-3-(2H-tetrazol-5-yl)benzenesulfonamide?
The canonical SMILES for N-[4-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-4-fluoro-3-(2H-tetrazol-5-yl)benzenesulfonamide is CCN(CC)c1cc(Nc2ccc(NS(=O)(=O)c3ccc(F)c(-c4nn[nH]n4)c3)cc2)nc(C)n1.
What is the InChIKey of N-[4-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-4-fluoro-3-(2H-tetrazol-5-yl)benzenesulfonamide?
The InChIKey is NYGSMKVOOQYQHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN9O2S/c1-4-32(5-2)21-13-20(24-14(3)25-21)26-15-6-8-16(9-7-15)29-35(33,34)17-10-11-19(23)18(12-17)22-27-30-31-28-22/h6-13,29H,4-5H2,1-3H3,(H,24,25,26)(H,27,28,30,31).
What are the key properties of N-[4-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-4-fluoro-3-(2H-tetrazol-5-yl)benzenesulfonamide?
N-[4-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-4-fluoro-3-(2H-tetrazol-5-yl)benzenesulfonamide has a molecular weight of 497.56 g/mol, XLogP of 3.49, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-4-fluoro-3-(2H-tetrazol-5-yl)benzenesulfonamide is sourced from PubChem (CID 122296927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).