[2-[cyclohexyl(methyl)amino]-2-oxoethyl] 3,4-dichloro-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]benzoate

C27H30Cl2N4O6S — CID 25037294

IUPAC[2-[cyclohexyl(methyl)amino]-2-oxoethyl] 3,4-dichloro-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]benzoate
SMILESCc1c(NS(=O)(=O)c2cc(C(=O)OCC(=O)N(C)C3CCCCC3)cc(Cl)c2Cl)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C27H30Cl2N4O6S/c1-17-25(26(35)33(32(17)3)20-12-8-5-9-13-20)30-40(37,38)22-15-18(14-21(28)24(22)29)27(36)39-16-23(34)31(2)19-10-6-4-7-11-19/h5,8-9,12-15,19,30H,4,6-7,10-11,16H2,1-3H3
InChIKeyIJVIGBGXLWALMR-UHFFFAOYSA-N
MW609.53 g/mol
LogP4.54
Rot. Bonds8

About [2-[cyclohexyl(methyl)amino]-2-oxoethyl] 3,4-dichloro-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]benzoate

[2-[cyclohexyl(methyl)amino]-2-oxoethyl] 3,4-dichloro-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]benzoate (PubChem CID 25037294) has the molecular formula C27H30Cl2N4O6S and a molecular weight of 609.53 g/mol. Its IUPAC name is [2-[cyclohexyl(methyl)amino]-2-oxoethyl] 3,4-dichloro-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]benzoate.

Molecular Properties

Compound Name[2-[cyclohexyl(methyl)amino]-2-oxoethyl] 3,4-dichloro-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]benzoate
PubChem CID25037294
Molecular FormulaC27H30Cl2N4O6S
Molecular Weight609.53 g/mol
Exact Mass608.13
IUPAC Name[2-[cyclohexyl(methyl)amino]-2-oxoethyl] 3,4-dichloro-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]benzoate
SMILESCc1c(NS(=O)(=O)c2cc(C(=O)OCC(=O)N(C)C3CCCCC3)cc(Cl)c2Cl)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C27H30Cl2N4O6S/c1-17-25(26(35)33(32(17)3)20-12-8-5-9-13-20)30-40(37,38)22-15-18(14-21(28)24(22)29)27(36)39-16-23(34)31(2)19-10-6-4-7-11-19/h5,8-9,12-15,19,30H,4,6-7,10-11,16H2,1-3H3
InChIKeyIJVIGBGXLWALMR-UHFFFAOYSA-N
XLogP4.54
TPSA119.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500609.53
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [2-[cyclohexyl(methyl)amino]-2-oxoethyl] 3,4-dichloro-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]benzoate?
The IUPAC name of [2-[cyclohexyl(methyl)amino]-2-oxoethyl] 3,4-dichloro-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]benzoate (CID 25037294) is [2-[cyclohexyl(methyl)amino]-2-oxoethyl] 3,4-dichloro-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]benzoate.
What is the SMILES notation for [2-[cyclohexyl(methyl)amino]-2-oxoethyl] 3,4-dichloro-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]benzoate?
The canonical SMILES for [2-[cyclohexyl(methyl)amino]-2-oxoethyl] 3,4-dichloro-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]benzoate is Cc1c(NS(=O)(=O)c2cc(C(=O)OCC(=O)N(C)C3CCCCC3)cc(Cl)c2Cl)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of [2-[cyclohexyl(methyl)amino]-2-oxoethyl] 3,4-dichloro-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]benzoate?
The InChIKey is IJVIGBGXLWALMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30Cl2N4O6S/c1-17-25(26(35)33(32(17)3)20-12-8-5-9-13-20)30-40(37,38)22-15-18(14-21(28)24(22)29)27(36)39-16-23(34)31(2)19-10-6-4-7-11-19/h5,8-9,12-15,19,30H,4,6-7,10-11,16H2,1-3H3.
What are the key properties of [2-[cyclohexyl(methyl)amino]-2-oxoethyl] 3,4-dichloro-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]benzoate?
[2-[cyclohexyl(methyl)amino]-2-oxoethyl] 3,4-dichloro-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]benzoate has a molecular weight of 609.53 g/mol, XLogP of 4.54, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[cyclohexyl(methyl)amino]-2-oxoethyl] 3,4-dichloro-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]benzoate is sourced from PubChem (CID 25037294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).