N-tert-butyl-2-[5-[[6-(hydroxymethyl)-3-pyridinyl]oxymethyl]-2-pyridinyl]-4-methylbenzenesulfonamide

C23H27N3O4S — CID 178113385

IUPACN-tert-butyl-2-[5-[[6-(hydroxymethyl)-3-pyridinyl]oxymethyl]-2-pyridinyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC(C)(C)C)c(-c2ccc(COc3ccc(CO)nc3)cn2)c1
InChIInChI=1S/C23H27N3O4S/c1-16-5-10-22(31(28,29)26-23(2,3)4)20(11-16)21-9-6-17(12-25-21)15-30-19-8-7-18(14-27)24-13-19/h5-13,26-27H,14-15H2,1-4H3
InChIKeyNLMXXSNKNCMVNU-UHFFFAOYSA-N
MW441.55 g/mol
LogP3.60
Rot. Bonds7

About N-tert-butyl-2-[5-[[6-(hydroxymethyl)-3-pyridinyl]oxymethyl]-2-pyridinyl]-4-methylbenzenesulfonamide

N-tert-butyl-2-[5-[[6-(hydroxymethyl)-3-pyridinyl]oxymethyl]-2-pyridinyl]-4-methylbenzenesulfonamide (PubChem CID 178113385) has the molecular formula C23H27N3O4S and a molecular weight of 441.55 g/mol. Its IUPAC name is N-tert-butyl-2-[5-[[6-(hydroxymethyl)-3-pyridinyl]oxymethyl]-2-pyridinyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-tert-butyl-2-[5-[[6-(hydroxymethyl)-3-pyridinyl]oxymethyl]-2-pyridinyl]-4-methylbenzenesulfonamide
PubChem CID178113385
Molecular FormulaC23H27N3O4S
Molecular Weight441.55 g/mol
Exact Mass441.17
IUPAC NameN-tert-butyl-2-[5-[[6-(hydroxymethyl)-3-pyridinyl]oxymethyl]-2-pyridinyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC(C)(C)C)c(-c2ccc(COc3ccc(CO)nc3)cn2)c1
InChIInChI=1S/C23H27N3O4S/c1-16-5-10-22(31(28,29)26-23(2,3)4)20(11-16)21-9-6-17(12-25-21)15-30-19-8-7-18(14-27)24-13-19/h5-13,26-27H,14-15H2,1-4H3
InChIKeyNLMXXSNKNCMVNU-UHFFFAOYSA-N
XLogP3.60
TPSA101.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.55
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[5-[[6-(hydroxymethyl)-3-pyridinyl]oxymethyl]-2-pyridinyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-tert-butyl-2-[5-[[6-(hydroxymethyl)-3-pyridinyl]oxymethyl]-2-pyridinyl]-4-methylbenzenesulfonamide (CID 178113385) is N-tert-butyl-2-[5-[[6-(hydroxymethyl)-3-pyridinyl]oxymethyl]-2-pyridinyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-tert-butyl-2-[5-[[6-(hydroxymethyl)-3-pyridinyl]oxymethyl]-2-pyridinyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-tert-butyl-2-[5-[[6-(hydroxymethyl)-3-pyridinyl]oxymethyl]-2-pyridinyl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)NC(C)(C)C)c(-c2ccc(COc3ccc(CO)nc3)cn2)c1.
What is the InChIKey of N-tert-butyl-2-[5-[[6-(hydroxymethyl)-3-pyridinyl]oxymethyl]-2-pyridinyl]-4-methylbenzenesulfonamide?
The InChIKey is NLMXXSNKNCMVNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O4S/c1-16-5-10-22(31(28,29)26-23(2,3)4)20(11-16)21-9-6-17(12-25-21)15-30-19-8-7-18(14-27)24-13-19/h5-13,26-27H,14-15H2,1-4H3.
What are the key properties of N-tert-butyl-2-[5-[[6-(hydroxymethyl)-3-pyridinyl]oxymethyl]-2-pyridinyl]-4-methylbenzenesulfonamide?
N-tert-butyl-2-[5-[[6-(hydroxymethyl)-3-pyridinyl]oxymethyl]-2-pyridinyl]-4-methylbenzenesulfonamide has a molecular weight of 441.55 g/mol, XLogP of 3.60, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[5-[[6-(hydroxymethyl)-3-pyridinyl]oxymethyl]-2-pyridinyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 178113385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).