5-[2-[(3,5-dimethylpyrazol-1-yl)methyl]morpholine-4-carbonyl]-2-fluoro-N-propan-2-ylbenzenesulfonamide

C20H27FN4O4S — CID 146075885

IUPAC5-[2-[(3,5-dimethylpyrazol-1-yl)methyl]morpholine-4-carbonyl]-2-fluoro-N-propan-2-ylbenzenesulfonamide
SMILESCc1cc(C)n(CC2CN(C(=O)c3ccc(F)c(S(=O)(=O)NC(C)C)c3)CCO2)n1
InChIInChI=1S/C20H27FN4O4S/c1-13(2)23-30(27,28)19-10-16(5-6-18(19)21)20(26)24-7-8-29-17(11-24)12-25-15(4)9-14(3)22-25/h5-6,9-10,13,17,23H,7-8,11-12H2,1-4H3
InChIKeyUMGKDUQYMPMUML-UHFFFAOYSA-N
MW438.53 g/mol
LogP1.87
Rot. Bonds6

About 5-[2-[(3,5-dimethylpyrazol-1-yl)methyl]morpholine-4-carbonyl]-2-fluoro-N-propan-2-ylbenzenesulfonamide

5-[2-[(3,5-dimethylpyrazol-1-yl)methyl]morpholine-4-carbonyl]-2-fluoro-N-propan-2-ylbenzenesulfonamide (PubChem CID 146075885) has the molecular formula C20H27FN4O4S and a molecular weight of 438.53 g/mol. Its IUPAC name is 5-[2-[(3,5-dimethylpyrazol-1-yl)methyl]morpholine-4-carbonyl]-2-fluoro-N-propan-2-ylbenzenesulfonamide.

Molecular Properties

Compound Name5-[2-[(3,5-dimethylpyrazol-1-yl)methyl]morpholine-4-carbonyl]-2-fluoro-N-propan-2-ylbenzenesulfonamide
PubChem CID146075885
Molecular FormulaC20H27FN4O4S
Molecular Weight438.53 g/mol
Exact Mass438.17
IUPAC Name5-[2-[(3,5-dimethylpyrazol-1-yl)methyl]morpholine-4-carbonyl]-2-fluoro-N-propan-2-ylbenzenesulfonamide
SMILESCc1cc(C)n(CC2CN(C(=O)c3ccc(F)c(S(=O)(=O)NC(C)C)c3)CCO2)n1
InChIInChI=1S/C20H27FN4O4S/c1-13(2)23-30(27,28)19-10-16(5-6-18(19)21)20(26)24-7-8-29-17(11-24)12-25-15(4)9-14(3)22-25/h5-6,9-10,13,17,23H,7-8,11-12H2,1-4H3
InChIKeyUMGKDUQYMPMUML-UHFFFAOYSA-N
XLogP1.87
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.53
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[2-[(3,5-dimethylpyrazol-1-yl)methyl]morpholin-4-yl]-2-(methylamino)ethanone;hydrochloride
CID 120704456
2-[4-[4-(3,5-dimethylpyrazol-1-yl)-3-fluorobenzoyl]morpholin-2-yl]acetic acid
CID 119247842
4-amino-1-[2-[(3,5-dimethylpyrazol-1-yl)methyl]morpholin-4-yl]pentan-1-one
CID 120565469
[2-(chloromethyl)morpholin-4-yl]-(4-fluoro-3-methylphenyl)methanone
CID 81210108
(2R)-2-[(2R)-2-[(3,5-dimethylpyrazol-1-yl)methyl]morpholin-4-yl]-N-(3-methyl-1,2-oxazol-5-yl)propanamide
CID 100842044
1-(azetidin-1-yl)-2-[(2S)-2-[(3,5-dimethylpyrazol-1-yl)methyl]morpholin-4-yl]ethanone
CID 95274182
(2S)-2-[(2S)-2-[(3,5-dimethylpyrazol-1-yl)methyl]morpholin-4-yl]-2-(4-fluorophenyl)acetamide
CID 95276667
2-[4-(3-fluoro-4-methylbenzoyl)morpholin-2-yl]acetic acid
CID 66421551
(3,4-difluorophenyl)-[2-[(4-methylphenoxy)methyl]morpholin-4-yl]methanone
CID 46100398
2-fluoro-N-methyl-5-[3-(methylamino)piperidine-1-carbonyl]benzenesulfonamide
CID 154750779
1-[2-(aminomethyl)morpholin-4-yl]-2-(3,5-dimethylpyrazol-1-yl)ethanone
CID 114398270
(2S)-4-[3-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]morpholine-2-carboxylic acid
CID 95891521

Frequently Asked Questions

What is the IUPAC name of 5-[2-[(3,5-dimethylpyrazol-1-yl)methyl]morpholine-4-carbonyl]-2-fluoro-N-propan-2-ylbenzenesulfonamide?
The IUPAC name of 5-[2-[(3,5-dimethylpyrazol-1-yl)methyl]morpholine-4-carbonyl]-2-fluoro-N-propan-2-ylbenzenesulfonamide (CID 146075885) is 5-[2-[(3,5-dimethylpyrazol-1-yl)methyl]morpholine-4-carbonyl]-2-fluoro-N-propan-2-ylbenzenesulfonamide.
What is the SMILES notation for 5-[2-[(3,5-dimethylpyrazol-1-yl)methyl]morpholine-4-carbonyl]-2-fluoro-N-propan-2-ylbenzenesulfonamide?
The canonical SMILES for 5-[2-[(3,5-dimethylpyrazol-1-yl)methyl]morpholine-4-carbonyl]-2-fluoro-N-propan-2-ylbenzenesulfonamide is Cc1cc(C)n(CC2CN(C(=O)c3ccc(F)c(S(=O)(=O)NC(C)C)c3)CCO2)n1.
What is the InChIKey of 5-[2-[(3,5-dimethylpyrazol-1-yl)methyl]morpholine-4-carbonyl]-2-fluoro-N-propan-2-ylbenzenesulfonamide?
The InChIKey is UMGKDUQYMPMUML-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27FN4O4S/c1-13(2)23-30(27,28)19-10-16(5-6-18(19)21)20(26)24-7-8-29-17(11-24)12-25-15(4)9-14(3)22-25/h5-6,9-10,13,17,23H,7-8,11-12H2,1-4H3.
What are the key properties of 5-[2-[(3,5-dimethylpyrazol-1-yl)methyl]morpholine-4-carbonyl]-2-fluoro-N-propan-2-ylbenzenesulfonamide?
5-[2-[(3,5-dimethylpyrazol-1-yl)methyl]morpholine-4-carbonyl]-2-fluoro-N-propan-2-ylbenzenesulfonamide has a molecular weight of 438.53 g/mol, XLogP of 1.87, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(3,5-dimethylpyrazol-1-yl)methyl]morpholine-4-carbonyl]-2-fluoro-N-propan-2-ylbenzenesulfonamide is sourced from PubChem (CID 146075885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).