(2S)-N,N-dimethyl-2-[5-[2-(4-propan-2-ylphenoxy)ethyl]-1H-pyrazol-3-yl]morpholine-4-sulfonamide

C20H30N4O4S — CID 125015961

IUPAC(2S)-N,N-dimethyl-2-[5-[2-(4-propan-2-ylphenoxy)ethyl]-1H-pyrazol-3-yl]morpholine-4-sulfonamide
SMILESCC(C)c1ccc(OCCc2cc([C@@H]3CN(S(=O)(=O)N(C)C)CCO3)n[nH]2)cc1
InChIInChI=1S/C20H30N4O4S/c1-15(2)16-5-7-18(8-6-16)27-11-9-17-13-19(22-21-17)20-14-24(10-12-28-20)29(25,26)23(3)4/h5-8,13,15,20H,9-12,14H2,1-4H3,(H,21,22)/t20-/m0/s1
InChIKeyWXIPOFBXWQQSOI-FQEVSTJZSA-N
MW422.55 g/mol
LogP2.33
Rot. Bonds8

About (2S)-N,N-dimethyl-2-[5-[2-(4-propan-2-ylphenoxy)ethyl]-1H-pyrazol-3-yl]morpholine-4-sulfonamide

(2S)-N,N-dimethyl-2-[5-[2-(4-propan-2-ylphenoxy)ethyl]-1H-pyrazol-3-yl]morpholine-4-sulfonamide (PubChem CID 125015961) has the molecular formula C20H30N4O4S and a molecular weight of 422.55 g/mol. Its IUPAC name is (2S)-N,N-dimethyl-2-[5-[2-(4-propan-2-ylphenoxy)ethyl]-1H-pyrazol-3-yl]morpholine-4-sulfonamide.

Molecular Properties

Compound Name(2S)-N,N-dimethyl-2-[5-[2-(4-propan-2-ylphenoxy)ethyl]-1H-pyrazol-3-yl]morpholine-4-sulfonamide
PubChem CID125015961
Molecular FormulaC20H30N4O4S
Molecular Weight422.55 g/mol
Exact Mass422.20
IUPAC Name(2S)-N,N-dimethyl-2-[5-[2-(4-propan-2-ylphenoxy)ethyl]-1H-pyrazol-3-yl]morpholine-4-sulfonamide
SMILESCC(C)c1ccc(OCCc2cc([C@@H]3CN(S(=O)(=O)N(C)C)CCO3)n[nH]2)cc1
InChIInChI=1S/C20H30N4O4S/c1-15(2)16-5-7-18(8-6-16)27-11-9-17-13-19(22-21-17)20-14-24(10-12-28-20)29(25,26)23(3)4/h5-8,13,15,20H,9-12,14H2,1-4H3,(H,21,22)/t20-/m0/s1
InChIKeyWXIPOFBXWQQSOI-FQEVSTJZSA-N
XLogP2.33
TPSA87.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.55
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[5-[2-(4-fluorophenoxy)ethyl]-1H-pyrazol-3-yl]-N,N-dimethylmorpholine-4-sulfonamide
CID 127250740
2-[5-[2-(4-chlorophenoxy)ethyl]-1-methylpyrazol-3-yl]-N,N-dimethylmorpholine-4-sulfonamide
CID 127248548
(2S)-2-[5-[2-(4-methoxyphenoxy)ethyl]-1-methylpyrazol-3-yl]-N,N-dimethylmorpholine-4-sulfonamide
CID 124968540
cyclopentyl-[3-[5-[2-(4-propan-2-ylphenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]methanone
CID 110261345
(3R)-3-[5-[2-(2-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]-N,N-dimethylpyrrolidine-1-sulfonamide
CID 95831432
(3S)-3-[5-[2-(4-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]-N,N-diethylpyrrolidine-1-sulfonamide
CID 95831439
cyclopentyl-[(3S)-3-[5-[2-(4-propan-2-ylphenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]methanone
CID 95831490
(2S)-2-[6-(dimethylamino)-2-pyridinyl]-N,N-dimethylmorpholine-4-sulfonamide
CID 125014937
3-[5-[2-(2-methoxyphenoxy)ethyl]-1H-pyrazol-3-yl]-N,N-dimethylpyrrolidine-1-sulfonamide
CID 110261314
(2R)-4-(2-methylpropyl)-2-[5-[2-[4-(trifluoromethyl)phenoxy]ethyl]-1H-pyrazol-3-yl]morpholine
CID 124958217
N,N-dimethyl-2-(2-methylpyrimidin-4-yl)morpholine-4-sulfonamide
CID 110096221
2-[5-[2-(4-fluorophenoxy)ethyl]-1-methylpyrazol-3-yl]-4-pyrrolidin-1-ylsulfonylmorpholine
CID 127248543

Frequently Asked Questions

What is the IUPAC name of (2S)-N,N-dimethyl-2-[5-[2-(4-propan-2-ylphenoxy)ethyl]-1H-pyrazol-3-yl]morpholine-4-sulfonamide?
The IUPAC name of (2S)-N,N-dimethyl-2-[5-[2-(4-propan-2-ylphenoxy)ethyl]-1H-pyrazol-3-yl]morpholine-4-sulfonamide (CID 125015961) is (2S)-N,N-dimethyl-2-[5-[2-(4-propan-2-ylphenoxy)ethyl]-1H-pyrazol-3-yl]morpholine-4-sulfonamide.
What is the SMILES notation for (2S)-N,N-dimethyl-2-[5-[2-(4-propan-2-ylphenoxy)ethyl]-1H-pyrazol-3-yl]morpholine-4-sulfonamide?
The canonical SMILES for (2S)-N,N-dimethyl-2-[5-[2-(4-propan-2-ylphenoxy)ethyl]-1H-pyrazol-3-yl]morpholine-4-sulfonamide is CC(C)c1ccc(OCCc2cc([C@@H]3CN(S(=O)(=O)N(C)C)CCO3)n[nH]2)cc1.
What is the InChIKey of (2S)-N,N-dimethyl-2-[5-[2-(4-propan-2-ylphenoxy)ethyl]-1H-pyrazol-3-yl]morpholine-4-sulfonamide?
The InChIKey is WXIPOFBXWQQSOI-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H30N4O4S/c1-15(2)16-5-7-18(8-6-16)27-11-9-17-13-19(22-21-17)20-14-24(10-12-28-20)29(25,26)23(3)4/h5-8,13,15,20H,9-12,14H2,1-4H3,(H,21,22)/t20-/m0/s1.
What are the key properties of (2S)-N,N-dimethyl-2-[5-[2-(4-propan-2-ylphenoxy)ethyl]-1H-pyrazol-3-yl]morpholine-4-sulfonamide?
(2S)-N,N-dimethyl-2-[5-[2-(4-propan-2-ylphenoxy)ethyl]-1H-pyrazol-3-yl]morpholine-4-sulfonamide has a molecular weight of 422.55 g/mol, XLogP of 2.33, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N,N-dimethyl-2-[5-[2-(4-propan-2-ylphenoxy)ethyl]-1H-pyrazol-3-yl]morpholine-4-sulfonamide is sourced from PubChem (CID 125015961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).