N-[1-[2-(2-tert-butylphenoxy)ethyl]piperidin-4-yl]-N-(cyclopropylmethyl)-1-methylpyrazole-4-sulfonamide

C25H38N4O3S — CID 127037921

IUPACN-[1-[2-(2-tert-butylphenoxy)ethyl]piperidin-4-yl]-N-(cyclopropylmethyl)-1-methylpyrazole-4-sulfonamide
SMILESCn1cc(S(=O)(=O)N(CC2CC2)C2CCN(CCOc3ccccc3C(C)(C)C)CC2)cn1
InChIInChI=1S/C25H38N4O3S/c1-25(2,3)23-7-5-6-8-24(23)32-16-15-28-13-11-21(12-14-28)29(18-20-9-10-20)33(30,31)22-17-26-27(4)19-22/h5-8,17,19-21H,9-16,18H2,1-4H3
InChIKeyHGUWLKIMYDVIHQ-UHFFFAOYSA-N
MW474.67 g/mol
LogP3.66
Rot. Bonds9

About N-[1-[2-(2-tert-butylphenoxy)ethyl]piperidin-4-yl]-N-(cyclopropylmethyl)-1-methylpyrazole-4-sulfonamide

N-[1-[2-(2-tert-butylphenoxy)ethyl]piperidin-4-yl]-N-(cyclopropylmethyl)-1-methylpyrazole-4-sulfonamide (PubChem CID 127037921) has the molecular formula C25H38N4O3S and a molecular weight of 474.67 g/mol. Its IUPAC name is N-[1-[2-(2-tert-butylphenoxy)ethyl]piperidin-4-yl]-N-(cyclopropylmethyl)-1-methylpyrazole-4-sulfonamide.

Molecular Properties

Compound NameN-[1-[2-(2-tert-butylphenoxy)ethyl]piperidin-4-yl]-N-(cyclopropylmethyl)-1-methylpyrazole-4-sulfonamide
PubChem CID127037921
Molecular FormulaC25H38N4O3S
Molecular Weight474.67 g/mol
Exact Mass474.27
IUPAC NameN-[1-[2-(2-tert-butylphenoxy)ethyl]piperidin-4-yl]-N-(cyclopropylmethyl)-1-methylpyrazole-4-sulfonamide
SMILESCn1cc(S(=O)(=O)N(CC2CC2)C2CCN(CCOc3ccccc3C(C)(C)C)CC2)cn1
InChIInChI=1S/C25H38N4O3S/c1-25(2,3)23-7-5-6-8-24(23)32-16-15-28-13-11-21(12-14-28)29(18-20-9-10-20)33(30,31)22-17-26-27(4)19-22/h5-8,17,19-21H,9-16,18H2,1-4H3
InChIKeyHGUWLKIMYDVIHQ-UHFFFAOYSA-N
XLogP3.66
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.67
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(2-tert-butylphenoxy)ethyl]piperidin-4-yl]-N-(cyclopropylmethyl)-1-methylpyrazole-4-sulfonamide?
The IUPAC name of N-[1-[2-(2-tert-butylphenoxy)ethyl]piperidin-4-yl]-N-(cyclopropylmethyl)-1-methylpyrazole-4-sulfonamide (CID 127037921) is N-[1-[2-(2-tert-butylphenoxy)ethyl]piperidin-4-yl]-N-(cyclopropylmethyl)-1-methylpyrazole-4-sulfonamide.
What is the SMILES notation for N-[1-[2-(2-tert-butylphenoxy)ethyl]piperidin-4-yl]-N-(cyclopropylmethyl)-1-methylpyrazole-4-sulfonamide?
The canonical SMILES for N-[1-[2-(2-tert-butylphenoxy)ethyl]piperidin-4-yl]-N-(cyclopropylmethyl)-1-methylpyrazole-4-sulfonamide is Cn1cc(S(=O)(=O)N(CC2CC2)C2CCN(CCOc3ccccc3C(C)(C)C)CC2)cn1.
What is the InChIKey of N-[1-[2-(2-tert-butylphenoxy)ethyl]piperidin-4-yl]-N-(cyclopropylmethyl)-1-methylpyrazole-4-sulfonamide?
The InChIKey is HGUWLKIMYDVIHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38N4O3S/c1-25(2,3)23-7-5-6-8-24(23)32-16-15-28-13-11-21(12-14-28)29(18-20-9-10-20)33(30,31)22-17-26-27(4)19-22/h5-8,17,19-21H,9-16,18H2,1-4H3.
What are the key properties of N-[1-[2-(2-tert-butylphenoxy)ethyl]piperidin-4-yl]-N-(cyclopropylmethyl)-1-methylpyrazole-4-sulfonamide?
N-[1-[2-(2-tert-butylphenoxy)ethyl]piperidin-4-yl]-N-(cyclopropylmethyl)-1-methylpyrazole-4-sulfonamide has a molecular weight of 474.67 g/mol, XLogP of 3.66, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-(2-tert-butylphenoxy)ethyl]piperidin-4-yl]-N-(cyclopropylmethyl)-1-methylpyrazole-4-sulfonamide is sourced from PubChem (CID 127037921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).