(3S)-3-[5-[2-(4-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]-N,N-diethylpyrrolidine-1-sulfonamide

C19H27ClN4O3S — CID 95831439

IUPAC(3S)-3-[5-[2-(4-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]-N,N-diethylpyrrolidine-1-sulfonamide
SMILESCCN(CC)S(=O)(=O)N1CC[C@H](c2cc(CCOc3ccc(Cl)cc3)[nH]n2)C1
InChIInChI=1S/C19H27ClN4O3S/c1-3-23(4-2)28(25,26)24-11-9-15(14-24)19-13-17(21-22-19)10-12-27-18-7-5-16(20)6-8-18/h5-8,13,15H,3-4,9-12,14H2,1-2H3,(H,21,22)/t15-/m0/s1
InChIKeyMKRJNDRTGUXZDL-HNNXBMFYSA-N
MW426.97 g/mol
LogP3.06
Rot. Bonds9

About (3S)-3-[5-[2-(4-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]-N,N-diethylpyrrolidine-1-sulfonamide

(3S)-3-[5-[2-(4-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]-N,N-diethylpyrrolidine-1-sulfonamide (PubChem CID 95831439) has the molecular formula C19H27ClN4O3S and a molecular weight of 426.97 g/mol. Its IUPAC name is (3S)-3-[5-[2-(4-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]-N,N-diethylpyrrolidine-1-sulfonamide.

Molecular Properties

Compound Name(3S)-3-[5-[2-(4-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]-N,N-diethylpyrrolidine-1-sulfonamide
PubChem CID95831439
Molecular FormulaC19H27ClN4O3S
Molecular Weight426.97 g/mol
Exact Mass426.15
IUPAC Name(3S)-3-[5-[2-(4-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]-N,N-diethylpyrrolidine-1-sulfonamide
SMILESCCN(CC)S(=O)(=O)N1CC[C@H](c2cc(CCOc3ccc(Cl)cc3)[nH]n2)C1
InChIInChI=1S/C19H27ClN4O3S/c1-3-23(4-2)28(25,26)24-11-9-15(14-24)19-13-17(21-22-19)10-12-27-18-7-5-16(20)6-8-18/h5-8,13,15H,3-4,9-12,14H2,1-2H3,(H,21,22)/t15-/m0/s1
InChIKeyMKRJNDRTGUXZDL-HNNXBMFYSA-N
XLogP3.06
TPSA78.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.97
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[5-[2-(4-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]-N,N-diethylpyrrolidine-1-sulfonamide?
The IUPAC name of (3S)-3-[5-[2-(4-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]-N,N-diethylpyrrolidine-1-sulfonamide (CID 95831439) is (3S)-3-[5-[2-(4-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]-N,N-diethylpyrrolidine-1-sulfonamide.
What is the SMILES notation for (3S)-3-[5-[2-(4-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]-N,N-diethylpyrrolidine-1-sulfonamide?
The canonical SMILES for (3S)-3-[5-[2-(4-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]-N,N-diethylpyrrolidine-1-sulfonamide is CCN(CC)S(=O)(=O)N1CC[C@H](c2cc(CCOc3ccc(Cl)cc3)[nH]n2)C1.
What is the InChIKey of (3S)-3-[5-[2-(4-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]-N,N-diethylpyrrolidine-1-sulfonamide?
The InChIKey is MKRJNDRTGUXZDL-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H27ClN4O3S/c1-3-23(4-2)28(25,26)24-11-9-15(14-24)19-13-17(21-22-19)10-12-27-18-7-5-16(20)6-8-18/h5-8,13,15H,3-4,9-12,14H2,1-2H3,(H,21,22)/t15-/m0/s1.
What are the key properties of (3S)-3-[5-[2-(4-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]-N,N-diethylpyrrolidine-1-sulfonamide?
(3S)-3-[5-[2-(4-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]-N,N-diethylpyrrolidine-1-sulfonamide has a molecular weight of 426.97 g/mol, XLogP of 3.06, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[5-[2-(4-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]-N,N-diethylpyrrolidine-1-sulfonamide is sourced from PubChem (CID 95831439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).