3-[(2-chlorophenyl)sulfonylamino]-4-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl-methylamino]benzoic acid

C23H27ClN4O4S — CID 50767172

IUPAC3-[(2-chlorophenyl)sulfonylamino]-4-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl-methylamino]benzoic acid
SMILESCCn1nc(C)c(CCN(C)c2ccc(C(=O)O)cc2NS(=O)(=O)c2ccccc2Cl)c1C
InChIInChI=1S/C23H27ClN4O4S/c1-5-28-16(3)18(15(2)25-28)12-13-27(4)21-11-10-17(23(29)30)14-20(21)26-33(31,32)22-9-7-6-8-19(22)24/h6-11,14,26H,5,12-13H2,1-4H3,(H,29,30)
InChIKeyOVVNDDNLRUIVKW-UHFFFAOYSA-N
MW491.01 g/mol
LogP4.35
Rot. Bonds9

About 3-[(2-chlorophenyl)sulfonylamino]-4-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl-methylamino]benzoic acid

3-[(2-chlorophenyl)sulfonylamino]-4-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl-methylamino]benzoic acid (PubChem CID 50767172) has the molecular formula C23H27ClN4O4S and a molecular weight of 491.01 g/mol. Its IUPAC name is 3-[(2-chlorophenyl)sulfonylamino]-4-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl-methylamino]benzoic acid.

Molecular Properties

Compound Name3-[(2-chlorophenyl)sulfonylamino]-4-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl-methylamino]benzoic acid
PubChem CID50767172
Molecular FormulaC23H27ClN4O4S
Molecular Weight491.01 g/mol
Exact Mass490.14
IUPAC Name3-[(2-chlorophenyl)sulfonylamino]-4-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl-methylamino]benzoic acid
SMILESCCn1nc(C)c(CCN(C)c2ccc(C(=O)O)cc2NS(=O)(=O)c2ccccc2Cl)c1C
InChIInChI=1S/C23H27ClN4O4S/c1-5-28-16(3)18(15(2)25-28)12-13-27(4)21-11-10-17(23(29)30)14-20(21)26-33(31,32)22-9-7-6-8-19(22)24/h6-11,14,26H,5,12-13H2,1-4H3,(H,29,30)
InChIKeyOVVNDDNLRUIVKW-UHFFFAOYSA-N
XLogP4.35
TPSA104.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.01
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-[(2-chlorophenyl)sulfonylamino]-2-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl-methylamino]pyridine-3-carboxylic acid
CID 53024953
5-[(2-chlorobenzoyl)amino]-2-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl-methylamino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146060908
3-[(3,5-dimethylphenyl)sulfonylamino]-4-[methyl-[3-(1,3,5-trimethylpyrazol-4-yl)propyl]amino]benzoic acid
CID 50767181
2-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl-methylamino]-5-[(5-fluoro-2-methylphenyl)sulfonylamino]benzoic acid
CID 50766944
3-[(2-chlorophenyl)sulfonylamino]-4-methylbenzoic acid
CID 4801006
5-[(2-chlorophenyl)sulfonylamino]-2-[methyl-[3-(1,3,5-trimethylpyrazol-4-yl)propyl]amino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146055462
4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl-methylamino]-3-[(4-propan-2-ylphenyl)sulfonylamino]benzoic acid
CID 50767199
2-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl-methylamino]-5-[(4-fluorobenzoyl)amino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146060906
5-[(4-acetylphenyl)sulfonylamino]-2-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl-methylamino]pyridine-3-carboxylic acid
CID 53056737
3-[(2-chlorophenyl)sulfonylamino]-4-propoxybenzoic acid
CID 110504298
4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl-methylamino]-3-[(4-methoxyphenyl)sulfonylamino]benzoic acid
CID 50767192
5-[(2,5-dimethylphenyl)sulfonylamino]-2-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl-methylamino]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid
CID 146054874

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chlorophenyl)sulfonylamino]-4-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl-methylamino]benzoic acid?
The IUPAC name of 3-[(2-chlorophenyl)sulfonylamino]-4-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl-methylamino]benzoic acid (CID 50767172) is 3-[(2-chlorophenyl)sulfonylamino]-4-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl-methylamino]benzoic acid.
What is the SMILES notation for 3-[(2-chlorophenyl)sulfonylamino]-4-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl-methylamino]benzoic acid?
The canonical SMILES for 3-[(2-chlorophenyl)sulfonylamino]-4-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl-methylamino]benzoic acid is CCn1nc(C)c(CCN(C)c2ccc(C(=O)O)cc2NS(=O)(=O)c2ccccc2Cl)c1C.
What is the InChIKey of 3-[(2-chlorophenyl)sulfonylamino]-4-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl-methylamino]benzoic acid?
The InChIKey is OVVNDDNLRUIVKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN4O4S/c1-5-28-16(3)18(15(2)25-28)12-13-27(4)21-11-10-17(23(29)30)14-20(21)26-33(31,32)22-9-7-6-8-19(22)24/h6-11,14,26H,5,12-13H2,1-4H3,(H,29,30).
What are the key properties of 3-[(2-chlorophenyl)sulfonylamino]-4-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl-methylamino]benzoic acid?
3-[(2-chlorophenyl)sulfonylamino]-4-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl-methylamino]benzoic acid has a molecular weight of 491.01 g/mol, XLogP of 4.35, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chlorophenyl)sulfonylamino]-4-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl-methylamino]benzoic acid is sourced from PubChem (CID 50767172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).