1-(2-ethylphenyl)-4-methyl-5-[4-[[(2S)-2-methylbutanoyl]amino]-2-morpholin-4-ylsulfonylphenoxy]pyrazole-3-carboxylic acid

C28H34N4O7S — CID 98412708

IUPAC1-(2-ethylphenyl)-4-methyl-5-[4-[[(2S)-2-methylbutanoyl]amino]-2-morpholin-4-ylsulfonylphenoxy]pyrazole-3-carboxylic acid
SMILESCCc1ccccc1-n1nc(C(=O)O)c(C)c1Oc1ccc(NC(=O)[C@@H](C)CC)cc1S(=O)(=O)N1CCOCC1
InChIInChI=1S/C28H34N4O7S/c1-5-18(3)26(33)29-21-11-12-23(24(17-21)40(36,37)31-13-15-38-16-14-31)39-27-19(4)25(28(34)35)30-32(27)22-10-8-7-9-20(22)6-2/h7-12,17-18H,5-6,13-16H2,1-4H3,(H,29,33)(H,34,35)/t18-/m0/s1
InChIKeyNTIZBQIPPHCUJM-SFHVURJKSA-N
MW570.67 g/mol
LogP4.24
Rot. Bonds10

About 1-(2-ethylphenyl)-4-methyl-5-[4-[[(2S)-2-methylbutanoyl]amino]-2-morpholin-4-ylsulfonylphenoxy]pyrazole-3-carboxylic acid

1-(2-ethylphenyl)-4-methyl-5-[4-[[(2S)-2-methylbutanoyl]amino]-2-morpholin-4-ylsulfonylphenoxy]pyrazole-3-carboxylic acid (PubChem CID 98412708) has the molecular formula C28H34N4O7S and a molecular weight of 570.67 g/mol. Its IUPAC name is 1-(2-ethylphenyl)-4-methyl-5-[4-[[(2S)-2-methylbutanoyl]amino]-2-morpholin-4-ylsulfonylphenoxy]pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-(2-ethylphenyl)-4-methyl-5-[4-[[(2S)-2-methylbutanoyl]amino]-2-morpholin-4-ylsulfonylphenoxy]pyrazole-3-carboxylic acid
PubChem CID98412708
Molecular FormulaC28H34N4O7S
Molecular Weight570.67 g/mol
Exact Mass570.21
IUPAC Name1-(2-ethylphenyl)-4-methyl-5-[4-[[(2S)-2-methylbutanoyl]amino]-2-morpholin-4-ylsulfonylphenoxy]pyrazole-3-carboxylic acid
SMILESCCc1ccccc1-n1nc(C(=O)O)c(C)c1Oc1ccc(NC(=O)[C@@H](C)CC)cc1S(=O)(=O)N1CCOCC1
InChIInChI=1S/C28H34N4O7S/c1-5-18(3)26(33)29-21-11-12-23(24(17-21)40(36,37)31-13-15-38-16-14-31)39-27-19(4)25(28(34)35)30-32(27)22-10-8-7-9-20(22)6-2/h7-12,17-18H,5-6,13-16H2,1-4H3,(H,29,33)(H,34,35)/t18-/m0/s1
InChIKeyNTIZBQIPPHCUJM-SFHVURJKSA-N
XLogP4.24
TPSA140.06 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.67
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

1-(2-ethylphenyl)-5-[4-[(4-methoxybenzoyl)amino]-2-morpholin-4-ylsulfonylphenoxy]-4-methylpyrazole-3-carboxylic acid
CID 83276773
1-(2-ethylphenyl)-4-methyl-5-[4-(2-methylpropanoylamino)-2-(propan-2-ylsulfamoyl)phenoxy]pyrazole-3-carboxylic acid
CID 91633379
1-(2,3-dimethylphenyl)-5-[4-[(2-fluorobenzoyl)amino]-2-morpholin-4-ylsulfonylphenoxy]-4-methylpyrazole-3-carboxylic acid
CID 83278146
5-[4-(cyclobutanecarbonylamino)-2-morpholin-4-ylsulfonylphenoxy]-4-methyl-1-phenylpyrazole-3-carboxylic acid
CID 83285933
1-(2,4-dimethylphenyl)-5-[2-(4-ethylpiperazin-1-yl)sulfonyl-4-(2-methylpropanoylamino)phenoxy]-4-methylpyrazole-3-carboxylic acid
CID 98445258
5-[2-(tert-butylsulfamoyl)-4-(2-methylbutanoylamino)phenoxy]-4-methyl-1-phenylpyrazole-3-carboxylic acid
CID 83286089
5-[2-(cyclopropylsulfamoyl)-4-(2-methylbutanoylamino)phenoxy]-4-methyl-1-phenylpyrazole-3-carboxylic acid
CID 91633408
1-(4-methoxyphenyl)-4-methyl-5-[4-[[(2R)-2-methylbutanoyl]amino]-2-(2-morpholin-4-ylethylsulfamoyl)phenoxy]pyrazole-3-carboxylic acid
CID 98441825
5-[4-[(2-chlorobenzoyl)amino]-2-(4-ethylpiperazin-1-yl)sulfonylphenoxy]-4-methyl-1-phenylpyrazole-3-carboxylic acid
CID 83276764
4-methyl-5-[4-(2-methylpropanoylamino)-2-(propan-2-ylsulfamoyl)phenoxy]-1-phenylpyrazole-3-carboxylic acid
CID 83286124
1-(3-fluorophenyl)-5-[4-[(3-methoxybenzoyl)amino]-2-morpholin-4-ylsulfonylphenoxy]-4-methylpyrazole-3-carboxylic acid
CID 83276442
(2R)-2-methyl-N-(4-morpholin-4-ylsulfonylphenyl)butanamide
CID 697456

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethylphenyl)-4-methyl-5-[4-[[(2S)-2-methylbutanoyl]amino]-2-morpholin-4-ylsulfonylphenoxy]pyrazole-3-carboxylic acid?
The IUPAC name of 1-(2-ethylphenyl)-4-methyl-5-[4-[[(2S)-2-methylbutanoyl]amino]-2-morpholin-4-ylsulfonylphenoxy]pyrazole-3-carboxylic acid (CID 98412708) is 1-(2-ethylphenyl)-4-methyl-5-[4-[[(2S)-2-methylbutanoyl]amino]-2-morpholin-4-ylsulfonylphenoxy]pyrazole-3-carboxylic acid.
What is the SMILES notation for 1-(2-ethylphenyl)-4-methyl-5-[4-[[(2S)-2-methylbutanoyl]amino]-2-morpholin-4-ylsulfonylphenoxy]pyrazole-3-carboxylic acid?
The canonical SMILES for 1-(2-ethylphenyl)-4-methyl-5-[4-[[(2S)-2-methylbutanoyl]amino]-2-morpholin-4-ylsulfonylphenoxy]pyrazole-3-carboxylic acid is CCc1ccccc1-n1nc(C(=O)O)c(C)c1Oc1ccc(NC(=O)[C@@H](C)CC)cc1S(=O)(=O)N1CCOCC1.
What is the InChIKey of 1-(2-ethylphenyl)-4-methyl-5-[4-[[(2S)-2-methylbutanoyl]amino]-2-morpholin-4-ylsulfonylphenoxy]pyrazole-3-carboxylic acid?
The InChIKey is NTIZBQIPPHCUJM-SFHVURJKSA-N. The full InChI is InChI=1S/C28H34N4O7S/c1-5-18(3)26(33)29-21-11-12-23(24(17-21)40(36,37)31-13-15-38-16-14-31)39-27-19(4)25(28(34)35)30-32(27)22-10-8-7-9-20(22)6-2/h7-12,17-18H,5-6,13-16H2,1-4H3,(H,29,33)(H,34,35)/t18-/m0/s1.
What are the key properties of 1-(2-ethylphenyl)-4-methyl-5-[4-[[(2S)-2-methylbutanoyl]amino]-2-morpholin-4-ylsulfonylphenoxy]pyrazole-3-carboxylic acid?
1-(2-ethylphenyl)-4-methyl-5-[4-[[(2S)-2-methylbutanoyl]amino]-2-morpholin-4-ylsulfonylphenoxy]pyrazole-3-carboxylic acid has a molecular weight of 570.67 g/mol, XLogP of 4.24, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethylphenyl)-4-methyl-5-[4-[[(2S)-2-methylbutanoyl]amino]-2-morpholin-4-ylsulfonylphenoxy]pyrazole-3-carboxylic acid is sourced from PubChem (CID 98412708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).