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

C16H20FN9O2S — CID 122293530

IUPACN-[2-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]-4-fluoro-3-(2H-tetrazol-5-yl)benzenesulfonamide
SMILESCCNc1cc(NCCNS(=O)(=O)c2ccc(F)c(-c3nn[nH]n3)c2)nc(C)n1
InChIInChI=1S/C16H20FN9O2S/c1-3-18-14-9-15(22-10(2)21-14)19-6-7-20-29(27,28)11-4-5-13(17)12(8-11)16-23-25-26-24-16/h4-5,8-9,20H,3,6-7H2,1-2H3,(H2,18,19,21,22)(H,23,24,25,26)
InChIKeyBPZQOHFYCHAXSG-UHFFFAOYSA-N
MW421.46 g/mol
LogP0.93
Rot. Bonds9

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

N-[2-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]-4-fluoro-3-(2H-tetrazol-5-yl)benzenesulfonamide (PubChem CID 122293530) has the molecular formula C16H20FN9O2S and a molecular weight of 421.46 g/mol. Its IUPAC name is N-[2-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]-4-fluoro-3-(2H-tetrazol-5-yl)benzenesulfonamide.

Molecular Properties

Compound NameN-[2-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]-4-fluoro-3-(2H-tetrazol-5-yl)benzenesulfonamide
PubChem CID122293530
Molecular FormulaC16H20FN9O2S
Molecular Weight421.46 g/mol
Exact Mass421.14
IUPAC NameN-[2-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]-4-fluoro-3-(2H-tetrazol-5-yl)benzenesulfonamide
SMILESCCNc1cc(NCCNS(=O)(=O)c2ccc(F)c(-c3nn[nH]n3)c2)nc(C)n1
InChIInChI=1S/C16H20FN9O2S/c1-3-18-14-9-15(22-10(2)21-14)19-6-7-20-29(27,28)11-4-5-13(17)12(8-11)16-23-25-26-24-16/h4-5,8-9,20H,3,6-7H2,1-2H3,(H2,18,19,21,22)(H,23,24,25,26)
InChIKeyBPZQOHFYCHAXSG-UHFFFAOYSA-N
XLogP0.93
TPSA150.47 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.46
LogP ≤ 50.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

4-fluoro-N-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]-3-(2H-tetrazol-5-yl)benzenesulfonamide
CID 122314879
N-[2-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]-3,4-dimethylbenzenesulfonamide
CID 121074792
N-[2-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]-3-fluorobenzenesulfonamide
CID 121074810
4-ethoxy-N-[2-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]-3-fluorobenzenesulfonamide
CID 122293499
N-[2-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]-4-(trifluoromethyl)benzenesulfonamide
CID 121074817
N-[4-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-4-fluoro-3-(2H-tetrazol-5-yl)benzenesulfonamide
CID 122296927
4-fluoro-N-[4-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]-3-(2H-tetrazol-5-yl)benzenesulfonamide
CID 122317339
1-(2,5-difluorophenyl)-N-[2-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]methanesulfonamide
CID 122293495
2-bromo-N-[2-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]benzenesulfonamide
CID 122293535
N-[2-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]-1-(2-fluorophenyl)methanesulfonamide
CID 122293510
4-fluoro-N-(5-imidazo[1,2-a]pyrimidin-2-yl-2-methylphenyl)-3-(2H-tetrazol-5-yl)benzenesulfonamide
CID 122285414
N-[2-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]-1-(4-methylphenyl)methanesulfonamide
CID 122293512

Frequently Asked Questions

What is the IUPAC name of N-[2-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]-4-fluoro-3-(2H-tetrazol-5-yl)benzenesulfonamide?
The IUPAC name of N-[2-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]-4-fluoro-3-(2H-tetrazol-5-yl)benzenesulfonamide (CID 122293530) is N-[2-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]-4-fluoro-3-(2H-tetrazol-5-yl)benzenesulfonamide.
What is the SMILES notation for N-[2-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]-4-fluoro-3-(2H-tetrazol-5-yl)benzenesulfonamide?
The canonical SMILES for N-[2-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]-4-fluoro-3-(2H-tetrazol-5-yl)benzenesulfonamide is CCNc1cc(NCCNS(=O)(=O)c2ccc(F)c(-c3nn[nH]n3)c2)nc(C)n1.
What is the InChIKey of N-[2-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]-4-fluoro-3-(2H-tetrazol-5-yl)benzenesulfonamide?
The InChIKey is BPZQOHFYCHAXSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FN9O2S/c1-3-18-14-9-15(22-10(2)21-14)19-6-7-20-29(27,28)11-4-5-13(17)12(8-11)16-23-25-26-24-16/h4-5,8-9,20H,3,6-7H2,1-2H3,(H2,18,19,21,22)(H,23,24,25,26).
What are the key properties of N-[2-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]-4-fluoro-3-(2H-tetrazol-5-yl)benzenesulfonamide?
N-[2-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]-4-fluoro-3-(2H-tetrazol-5-yl)benzenesulfonamide has a molecular weight of 421.46 g/mol, XLogP of 0.93, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]-4-fluoro-3-(2H-tetrazol-5-yl)benzenesulfonamide is sourced from PubChem (CID 122293530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).