N-[2-(2-amino-5-hydroxypyrimidin-4-yl)-4-chlorophenyl]-4-tert-butylbenzenesulfonamide

C20H21ClN4O3S — CID 122185753

IUPACN-[2-(2-amino-5-hydroxypyrimidin-4-yl)-4-chlorophenyl]-4-tert-butylbenzenesulfonamide
SMILESCC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2-c2nc(N)ncc2O)cc1
InChIInChI=1S/C20H21ClN4O3S/c1-20(2,3)12-4-7-14(8-5-12)29(27,28)25-16-9-6-13(21)10-15(16)18-17(26)11-23-19(22)24-18/h4-11,25-26H,1-3H3,(H2,22,23,24)
InChIKeyKCTWQOOIUVUMFF-UHFFFAOYSA-N
MW432.93 g/mol
LogP4.18
Rot. Bonds4

About N-[2-(2-amino-5-hydroxypyrimidin-4-yl)-4-chlorophenyl]-4-tert-butylbenzenesulfonamide

N-[2-(2-amino-5-hydroxypyrimidin-4-yl)-4-chlorophenyl]-4-tert-butylbenzenesulfonamide (PubChem CID 122185753) has the molecular formula C20H21ClN4O3S and a molecular weight of 432.93 g/mol. Its IUPAC name is N-[2-(2-amino-5-hydroxypyrimidin-4-yl)-4-chlorophenyl]-4-tert-butylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(2-amino-5-hydroxypyrimidin-4-yl)-4-chlorophenyl]-4-tert-butylbenzenesulfonamide
PubChem CID122185753
Molecular FormulaC20H21ClN4O3S
Molecular Weight432.93 g/mol
Exact Mass432.10
IUPAC NameN-[2-(2-amino-5-hydroxypyrimidin-4-yl)-4-chlorophenyl]-4-tert-butylbenzenesulfonamide
SMILESCC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2-c2nc(N)ncc2O)cc1
InChIInChI=1S/C20H21ClN4O3S/c1-20(2,3)12-4-7-14(8-5-12)29(27,28)25-16-9-6-13(21)10-15(16)18-17(26)11-23-19(22)24-18/h4-11,25-26H,1-3H3,(H2,22,23,24)
InChIKeyKCTWQOOIUVUMFF-UHFFFAOYSA-N
XLogP4.18
TPSA118.20 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.93
LogP ≤ 54.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2-amino-5-hydroxypyrimidin-4-yl)-4-chlorophenyl]-4-tert-butylbenzenesulfonamide?
The IUPAC name of N-[2-(2-amino-5-hydroxypyrimidin-4-yl)-4-chlorophenyl]-4-tert-butylbenzenesulfonamide (CID 122185753) is N-[2-(2-amino-5-hydroxypyrimidin-4-yl)-4-chlorophenyl]-4-tert-butylbenzenesulfonamide.
What is the SMILES notation for N-[2-(2-amino-5-hydroxypyrimidin-4-yl)-4-chlorophenyl]-4-tert-butylbenzenesulfonamide?
The canonical SMILES for N-[2-(2-amino-5-hydroxypyrimidin-4-yl)-4-chlorophenyl]-4-tert-butylbenzenesulfonamide is CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2-c2nc(N)ncc2O)cc1.
What is the InChIKey of N-[2-(2-amino-5-hydroxypyrimidin-4-yl)-4-chlorophenyl]-4-tert-butylbenzenesulfonamide?
The InChIKey is KCTWQOOIUVUMFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN4O3S/c1-20(2,3)12-4-7-14(8-5-12)29(27,28)25-16-9-6-13(21)10-15(16)18-17(26)11-23-19(22)24-18/h4-11,25-26H,1-3H3,(H2,22,23,24).
What are the key properties of N-[2-(2-amino-5-hydroxypyrimidin-4-yl)-4-chlorophenyl]-4-tert-butylbenzenesulfonamide?
N-[2-(2-amino-5-hydroxypyrimidin-4-yl)-4-chlorophenyl]-4-tert-butylbenzenesulfonamide has a molecular weight of 432.93 g/mol, XLogP of 4.18, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-amino-5-hydroxypyrimidin-4-yl)-4-chlorophenyl]-4-tert-butylbenzenesulfonamide is sourced from PubChem (CID 122185753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).