2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-2-(1,3,5-trimethylpyrazol-4-yl)acetic acid

C15H18ClN3O5S — CID 167960909

IUPAC2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-2-(1,3,5-trimethylpyrazol-4-yl)acetic acid
SMILESCOc1ccc(S(=O)(=O)NC(C(=O)O)c2c(C)nn(C)c2C)cc1Cl
InChIInChI=1S/C15H18ClN3O5S/c1-8-13(9(2)19(3)17-8)14(15(20)21)18-25(22,23)10-5-6-12(24-4)11(16)7-10/h5-7,14,18H,1-4H3,(H,20,21)
InChIKeySHJBFCROFYYYRV-UHFFFAOYSA-N
MW387.85 g/mol
LogP1.80
Rot. Bonds6

About 2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-2-(1,3,5-trimethylpyrazol-4-yl)acetic acid

2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-2-(1,3,5-trimethylpyrazol-4-yl)acetic acid (PubChem CID 167960909) has the molecular formula C15H18ClN3O5S and a molecular weight of 387.85 g/mol. Its IUPAC name is 2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-2-(1,3,5-trimethylpyrazol-4-yl)acetic acid.

Molecular Properties

Compound Name2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-2-(1,3,5-trimethylpyrazol-4-yl)acetic acid
PubChem CID167960909
Molecular FormulaC15H18ClN3O5S
Molecular Weight387.85 g/mol
Exact Mass387.07
IUPAC Name2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-2-(1,3,5-trimethylpyrazol-4-yl)acetic acid
SMILESCOc1ccc(S(=O)(=O)NC(C(=O)O)c2c(C)nn(C)c2C)cc1Cl
InChIInChI=1S/C15H18ClN3O5S/c1-8-13(9(2)19(3)17-8)14(15(20)21)18-25(22,23)10-5-6-12(24-4)11(16)7-10/h5-7,14,18H,1-4H3,(H,20,21)
InChIKeySHJBFCROFYYYRV-UHFFFAOYSA-N
XLogP1.80
TPSA110.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.85
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(2-chlorophenyl)sulfonylamino]-2-(1,3,5-trimethylpyrazol-4-yl)acetic acid
CID 154740689
2-(1,3-benzodioxol-5-ylsulfonylamino)-2-(1,3,5-trimethylpyrazol-4-yl)acetic acid
CID 154743917
(2S)-2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-3-phenylpropanoic acid
CID 30143159
2-[(2,5-dimethylfuran-3-yl)sulfonylamino]-2-(1,3,5-trimethylpyrazol-4-yl)acetic acid
CID 167935421
3-chloro-N-(1-hydroxy-3-methylbutan-2-yl)-4-methoxybenzenesulfonamide
CID 79255139
3-chloro-4-methoxy-N-[(2R)-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]benzenesulfonamide
CID 29105745
N-[2-methoxy-5-[(1,3,5-trimethylpyrazol-4-yl)sulfamoyl]phenyl]acetamide
CID 7536008
3-chloro-4-methoxy-N-(2-methylpropyl)benzenesulfonamide
CID 37477959
3-chloro-N-(2-imidazol-1-ylethyl)-4-methoxybenzenesulfonamide
CID 37498541
2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-3-phenyl-N-propan-2-ylpropanamide
CID 43870877
(2S)-2-[(3-fluoro-4-methoxyphenyl)sulfonylamino]-2-phenylacetic acid
CID 42184451
4-[(3-chloro-4-methoxyphenyl)sulfonylamino]-3-methoxybutanoic acid
CID 103153478

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-2-(1,3,5-trimethylpyrazol-4-yl)acetic acid?
The IUPAC name of 2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-2-(1,3,5-trimethylpyrazol-4-yl)acetic acid (CID 167960909) is 2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-2-(1,3,5-trimethylpyrazol-4-yl)acetic acid.
What is the SMILES notation for 2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-2-(1,3,5-trimethylpyrazol-4-yl)acetic acid?
The canonical SMILES for 2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-2-(1,3,5-trimethylpyrazol-4-yl)acetic acid is COc1ccc(S(=O)(=O)NC(C(=O)O)c2c(C)nn(C)c2C)cc1Cl.
What is the InChIKey of 2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-2-(1,3,5-trimethylpyrazol-4-yl)acetic acid?
The InChIKey is SHJBFCROFYYYRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClN3O5S/c1-8-13(9(2)19(3)17-8)14(15(20)21)18-25(22,23)10-5-6-12(24-4)11(16)7-10/h5-7,14,18H,1-4H3,(H,20,21).
What are the key properties of 2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-2-(1,3,5-trimethylpyrazol-4-yl)acetic acid?
2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-2-(1,3,5-trimethylpyrazol-4-yl)acetic acid has a molecular weight of 387.85 g/mol, XLogP of 1.80, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-2-(1,3,5-trimethylpyrazol-4-yl)acetic acid is sourced from PubChem (CID 167960909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).