N-[[(2R,4S,5R)-5-(3-cyclopentyl-1-methylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiophene-2-sulfonamide

C21H30N4O2S2 — CID 25389072

IUPACN-[[(2R,4S,5R)-5-(3-cyclopentyl-1-methylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiophene-2-sulfonamide
SMILESCn1nc(C2CCCC2)cc1[C@H]1CN2CC[C@H]1C[C@@H]2CNS(=O)(=O)c1cccs1
InChIInChI=1S/C21H30N4O2S2/c1-24-20(12-19(23-24)15-5-2-3-6-15)18-14-25-9-8-16(18)11-17(25)13-22-29(26,27)21-7-4-10-28-21/h4,7,10,12,15-18,22H,2-3,5-6,8-9,11,13-14H2,1H3/t16-,17+,18-/m0/s1
InChIKeyLKRZESZXFCQWGF-KSZLIROESA-N
MW434.63 g/mol
LogP3.30
Rot. Bonds6

About N-[[(2R,4S,5R)-5-(3-cyclopentyl-1-methylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiophene-2-sulfonamide

N-[[(2R,4S,5R)-5-(3-cyclopentyl-1-methylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiophene-2-sulfonamide (PubChem CID 25389072) has the molecular formula C21H30N4O2S2 and a molecular weight of 434.63 g/mol. Its IUPAC name is N-[[(2R,4S,5R)-5-(3-cyclopentyl-1-methylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiophene-2-sulfonamide.

Molecular Properties

Compound NameN-[[(2R,4S,5R)-5-(3-cyclopentyl-1-methylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiophene-2-sulfonamide
PubChem CID25389072
Molecular FormulaC21H30N4O2S2
Molecular Weight434.63 g/mol
Exact Mass434.18
IUPAC NameN-[[(2R,4S,5R)-5-(3-cyclopentyl-1-methylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiophene-2-sulfonamide
SMILESCn1nc(C2CCCC2)cc1[C@H]1CN2CC[C@H]1C[C@@H]2CNS(=O)(=O)c1cccs1
InChIInChI=1S/C21H30N4O2S2/c1-24-20(12-19(23-24)15-5-2-3-6-15)18-14-25-9-8-16(18)11-17(25)13-22-29(26,27)21-7-4-10-28-21/h4,7,10,12,15-18,22H,2-3,5-6,8-9,11,13-14H2,1H3/t16-,17+,18-/m0/s1
InChIKeyLKRZESZXFCQWGF-KSZLIROESA-N
XLogP3.30
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.63
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[[(2R,4S,5R)-5-(3-cyclopentyl-1-methylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiophene-2-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[(2R,4S,5R)-5-(3-cyclopentyl-1-methylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiophene-2-sulfonamide?
The IUPAC name of N-[[(2R,4S,5R)-5-(3-cyclopentyl-1-methylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiophene-2-sulfonamide (CID 25389072) is N-[[(2R,4S,5R)-5-(3-cyclopentyl-1-methylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiophene-2-sulfonamide.
What is the SMILES notation for N-[[(2R,4S,5R)-5-(3-cyclopentyl-1-methylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiophene-2-sulfonamide?
The canonical SMILES for N-[[(2R,4S,5R)-5-(3-cyclopentyl-1-methylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiophene-2-sulfonamide is Cn1nc(C2CCCC2)cc1[C@H]1CN2CC[C@H]1C[C@@H]2CNS(=O)(=O)c1cccs1.
What is the InChIKey of N-[[(2R,4S,5R)-5-(3-cyclopentyl-1-methylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiophene-2-sulfonamide?
The InChIKey is LKRZESZXFCQWGF-KSZLIROESA-N. The full InChI is InChI=1S/C21H30N4O2S2/c1-24-20(12-19(23-24)15-5-2-3-6-15)18-14-25-9-8-16(18)11-17(25)13-22-29(26,27)21-7-4-10-28-21/h4,7,10,12,15-18,22H,2-3,5-6,8-9,11,13-14H2,1H3/t16-,17+,18-/m0/s1.
What are the key properties of N-[[(2R,4S,5R)-5-(3-cyclopentyl-1-methylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiophene-2-sulfonamide?
N-[[(2R,4S,5R)-5-(3-cyclopentyl-1-methylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiophene-2-sulfonamide has a molecular weight of 434.63 g/mol, XLogP of 3.30, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R,4S,5R)-5-(3-cyclopentyl-1-methylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiophene-2-sulfonamide is sourced from PubChem (CID 25389072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).