N-(3-hydroxy-2,2,4-trimethylpentyl)-1,3,5-trimethylpyrazole-4-sulfonamide

C14H27N3O3S — CID 109379653

IUPACN-(3-hydroxy-2,2,4-trimethylpentyl)-1,3,5-trimethylpyrazole-4-sulfonamide
SMILESCc1nn(C)c(C)c1S(=O)(=O)NCC(C)(C)C(O)C(C)C
InChIInChI=1S/C14H27N3O3S/c1-9(2)13(18)14(5,6)8-15-21(19,20)12-10(3)16-17(7)11(12)4/h9,13,15,18H,8H2,1-7H3
InChIKeyMHNXJKNTFFZCLP-UHFFFAOYSA-N
MW317.46 g/mol
LogP1.36
Rot. Bonds6

About N-(3-hydroxy-2,2,4-trimethylpentyl)-1,3,5-trimethylpyrazole-4-sulfonamide

N-(3-hydroxy-2,2,4-trimethylpentyl)-1,3,5-trimethylpyrazole-4-sulfonamide (PubChem CID 109379653) has the molecular formula C14H27N3O3S and a molecular weight of 317.46 g/mol. Its IUPAC name is N-(3-hydroxy-2,2,4-trimethylpentyl)-1,3,5-trimethylpyrazole-4-sulfonamide.

Molecular Properties

Compound NameN-(3-hydroxy-2,2,4-trimethylpentyl)-1,3,5-trimethylpyrazole-4-sulfonamide
PubChem CID109379653
Molecular FormulaC14H27N3O3S
Molecular Weight317.46 g/mol
Exact Mass317.18
IUPAC NameN-(3-hydroxy-2,2,4-trimethylpentyl)-1,3,5-trimethylpyrazole-4-sulfonamide
SMILESCc1nn(C)c(C)c1S(=O)(=O)NCC(C)(C)C(O)C(C)C
InChIInChI=1S/C14H27N3O3S/c1-9(2)13(18)14(5,6)8-15-21(19,20)12-10(3)16-17(7)11(12)4/h9,13,15,18H,8H2,1-7H3
InChIKeyMHNXJKNTFFZCLP-UHFFFAOYSA-N
XLogP1.36
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.46
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(3-hydroxy-2,2,4-trimethylpentyl)-1,3,5-trimethylpyrazole-4-sulfonamide?
The IUPAC name of N-(3-hydroxy-2,2,4-trimethylpentyl)-1,3,5-trimethylpyrazole-4-sulfonamide (CID 109379653) is N-(3-hydroxy-2,2,4-trimethylpentyl)-1,3,5-trimethylpyrazole-4-sulfonamide.
What is the SMILES notation for N-(3-hydroxy-2,2,4-trimethylpentyl)-1,3,5-trimethylpyrazole-4-sulfonamide?
The canonical SMILES for N-(3-hydroxy-2,2,4-trimethylpentyl)-1,3,5-trimethylpyrazole-4-sulfonamide is Cc1nn(C)c(C)c1S(=O)(=O)NCC(C)(C)C(O)C(C)C.
What is the InChIKey of N-(3-hydroxy-2,2,4-trimethylpentyl)-1,3,5-trimethylpyrazole-4-sulfonamide?
The InChIKey is MHNXJKNTFFZCLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N3O3S/c1-9(2)13(18)14(5,6)8-15-21(19,20)12-10(3)16-17(7)11(12)4/h9,13,15,18H,8H2,1-7H3.
What are the key properties of N-(3-hydroxy-2,2,4-trimethylpentyl)-1,3,5-trimethylpyrazole-4-sulfonamide?
N-(3-hydroxy-2,2,4-trimethylpentyl)-1,3,5-trimethylpyrazole-4-sulfonamide has a molecular weight of 317.46 g/mol, XLogP of 1.36, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-hydroxy-2,2,4-trimethylpentyl)-1,3,5-trimethylpyrazole-4-sulfonamide is sourced from PubChem (CID 109379653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).