N-tert-butyl-3-[[5-methyl-2-[4-(2H-tetrazol-5-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide

C22H25N9O2S — CID 16722400

IUPACN-tert-butyl-3-[[5-methyl-2-[4-(2H-tetrazol-5-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide
SMILESCc1cnc(Nc2ccc(-c3nn[nH]n3)cc2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1
InChIInChI=1S/C22H25N9O2S/c1-14-13-23-21(25-16-10-8-15(9-11-16)20-27-30-31-28-20)26-19(14)24-17-6-5-7-18(12-17)34(32,33)29-22(2,3)4/h5-13,29H,1-4H3,(H2,23,24,25,26)(H,27,28,30,31)
InChIKeyVEOIPPHHRHZCPE-UHFFFAOYSA-N
MW479.57 g/mol
LogP3.53
Rot. Bonds7

About N-tert-butyl-3-[[5-methyl-2-[4-(2H-tetrazol-5-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide

N-tert-butyl-3-[[5-methyl-2-[4-(2H-tetrazol-5-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide (PubChem CID 16722400) has the molecular formula C22H25N9O2S and a molecular weight of 479.57 g/mol. Its IUPAC name is N-tert-butyl-3-[[5-methyl-2-[4-(2H-tetrazol-5-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide.

Molecular Properties

Compound NameN-tert-butyl-3-[[5-methyl-2-[4-(2H-tetrazol-5-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide
PubChem CID16722400
Molecular FormulaC22H25N9O2S
Molecular Weight479.57 g/mol
Exact Mass479.19
IUPAC NameN-tert-butyl-3-[[5-methyl-2-[4-(2H-tetrazol-5-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide
SMILESCc1cnc(Nc2ccc(-c3nn[nH]n3)cc2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1
InChIInChI=1S/C22H25N9O2S/c1-14-13-23-21(25-16-10-8-15(9-11-16)20-27-30-31-28-20)26-19(14)24-17-6-5-7-18(12-17)34(32,33)29-22(2,3)4/h5-13,29H,1-4H3,(H2,23,24,25,26)(H,27,28,30,31)
InChIKeyVEOIPPHHRHZCPE-UHFFFAOYSA-N
XLogP3.53
TPSA150.47 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.57
LogP ≤ 53.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-3-[[5-methyl-2-[4-(2H-tetrazol-5-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide?
The IUPAC name of N-tert-butyl-3-[[5-methyl-2-[4-(2H-tetrazol-5-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide (CID 16722400) is N-tert-butyl-3-[[5-methyl-2-[4-(2H-tetrazol-5-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide.
What is the SMILES notation for N-tert-butyl-3-[[5-methyl-2-[4-(2H-tetrazol-5-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide?
The canonical SMILES for N-tert-butyl-3-[[5-methyl-2-[4-(2H-tetrazol-5-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide is Cc1cnc(Nc2ccc(-c3nn[nH]n3)cc2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1.
What is the InChIKey of N-tert-butyl-3-[[5-methyl-2-[4-(2H-tetrazol-5-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide?
The InChIKey is VEOIPPHHRHZCPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N9O2S/c1-14-13-23-21(25-16-10-8-15(9-11-16)20-27-30-31-28-20)26-19(14)24-17-6-5-7-18(12-17)34(32,33)29-22(2,3)4/h5-13,29H,1-4H3,(H2,23,24,25,26)(H,27,28,30,31).
What are the key properties of N-tert-butyl-3-[[5-methyl-2-[4-(2H-tetrazol-5-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide?
N-tert-butyl-3-[[5-methyl-2-[4-(2H-tetrazol-5-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide has a molecular weight of 479.57 g/mol, XLogP of 3.53, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-3-[[5-methyl-2-[4-(2H-tetrazol-5-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide is sourced from PubChem (CID 16722400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).