N-[2-ethyl-2-(hydroxymethyl)butyl]-N,2-dimethyl-5-(1H-pyrazol-5-yl)furan-3-sulfonamide

C16H25N3O4S — CID 131917136

IUPACN-[2-ethyl-2-(hydroxymethyl)butyl]-N,2-dimethyl-5-(1H-pyrazol-5-yl)furan-3-sulfonamide
SMILESCCC(CC)(CO)CN(C)S(=O)(=O)c1cc(-c2ccn[nH]2)oc1C
InChIInChI=1S/C16H25N3O4S/c1-5-16(6-2,11-20)10-19(4)24(21,22)15-9-14(23-12(15)3)13-7-8-17-18-13/h7-9,20H,5-6,10-11H2,1-4H3,(H,17,18)
InChIKeyAYJBTMPTPKDFAB-UHFFFAOYSA-N
MW355.46 g/mol
LogP2.40
Rot. Bonds8

About N-[2-ethyl-2-(hydroxymethyl)butyl]-N,2-dimethyl-5-(1H-pyrazol-5-yl)furan-3-sulfonamide

N-[2-ethyl-2-(hydroxymethyl)butyl]-N,2-dimethyl-5-(1H-pyrazol-5-yl)furan-3-sulfonamide (PubChem CID 131917136) has the molecular formula C16H25N3O4S and a molecular weight of 355.46 g/mol. Its IUPAC name is N-[2-ethyl-2-(hydroxymethyl)butyl]-N,2-dimethyl-5-(1H-pyrazol-5-yl)furan-3-sulfonamide.

Molecular Properties

Compound NameN-[2-ethyl-2-(hydroxymethyl)butyl]-N,2-dimethyl-5-(1H-pyrazol-5-yl)furan-3-sulfonamide
PubChem CID131917136
Molecular FormulaC16H25N3O4S
Molecular Weight355.46 g/mol
Exact Mass355.16
IUPAC NameN-[2-ethyl-2-(hydroxymethyl)butyl]-N,2-dimethyl-5-(1H-pyrazol-5-yl)furan-3-sulfonamide
SMILESCCC(CC)(CO)CN(C)S(=O)(=O)c1cc(-c2ccn[nH]2)oc1C
InChIInChI=1S/C16H25N3O4S/c1-5-16(6-2,11-20)10-19(4)24(21,22)15-9-14(23-12(15)3)13-7-8-17-18-13/h7-9,20H,5-6,10-11H2,1-4H3,(H,17,18)
InChIKeyAYJBTMPTPKDFAB-UHFFFAOYSA-N
XLogP2.40
TPSA99.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-ethyl-2-(hydroxymethyl)butyl]-N,2-dimethyl-5-(1H-pyrazol-5-yl)furan-3-sulfonamide?
The IUPAC name of N-[2-ethyl-2-(hydroxymethyl)butyl]-N,2-dimethyl-5-(1H-pyrazol-5-yl)furan-3-sulfonamide (CID 131917136) is N-[2-ethyl-2-(hydroxymethyl)butyl]-N,2-dimethyl-5-(1H-pyrazol-5-yl)furan-3-sulfonamide.
What is the SMILES notation for N-[2-ethyl-2-(hydroxymethyl)butyl]-N,2-dimethyl-5-(1H-pyrazol-5-yl)furan-3-sulfonamide?
The canonical SMILES for N-[2-ethyl-2-(hydroxymethyl)butyl]-N,2-dimethyl-5-(1H-pyrazol-5-yl)furan-3-sulfonamide is CCC(CC)(CO)CN(C)S(=O)(=O)c1cc(-c2ccn[nH]2)oc1C.
What is the InChIKey of N-[2-ethyl-2-(hydroxymethyl)butyl]-N,2-dimethyl-5-(1H-pyrazol-5-yl)furan-3-sulfonamide?
The InChIKey is AYJBTMPTPKDFAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O4S/c1-5-16(6-2,11-20)10-19(4)24(21,22)15-9-14(23-12(15)3)13-7-8-17-18-13/h7-9,20H,5-6,10-11H2,1-4H3,(H,17,18).
What are the key properties of N-[2-ethyl-2-(hydroxymethyl)butyl]-N,2-dimethyl-5-(1H-pyrazol-5-yl)furan-3-sulfonamide?
N-[2-ethyl-2-(hydroxymethyl)butyl]-N,2-dimethyl-5-(1H-pyrazol-5-yl)furan-3-sulfonamide has a molecular weight of 355.46 g/mol, XLogP of 2.40, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-ethyl-2-(hydroxymethyl)butyl]-N,2-dimethyl-5-(1H-pyrazol-5-yl)furan-3-sulfonamide is sourced from PubChem (CID 131917136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).