2-[3-(ethylsulfamoyl)-4-[2-[4-(propan-2-yloxycarbonylamino)cyclohexyl]-1,3-thiazol-5-yl]phenyl]acetic acid

C23H31N3O6S2 — CID 155100768

IUPAC2-[3-(ethylsulfamoyl)-4-[2-[4-(propan-2-yloxycarbonylamino)cyclohexyl]-1,3-thiazol-5-yl]phenyl]acetic acid
SMILESCCNS(=O)(=O)c1cc(CC(=O)O)ccc1-c1cnc(C2CCC(NC(=O)OC(C)C)CC2)s1
InChIInChI=1S/C23H31N3O6S2/c1-4-25-34(30,31)20-11-15(12-21(27)28)5-10-18(20)19-13-24-22(33-19)16-6-8-17(9-7-16)26-23(29)32-14(2)3/h5,10-11,13-14,16-17,25H,4,6-9,12H2,1-3H3,(H,26,29)(H,27,28)
InChIKeyAYFSACBEYQUAGQ-UHFFFAOYSA-N
MW509.65 g/mol
LogP3.90
Rot. Bonds9

About 2-[3-(ethylsulfamoyl)-4-[2-[4-(propan-2-yloxycarbonylamino)cyclohexyl]-1,3-thiazol-5-yl]phenyl]acetic acid

2-[3-(ethylsulfamoyl)-4-[2-[4-(propan-2-yloxycarbonylamino)cyclohexyl]-1,3-thiazol-5-yl]phenyl]acetic acid (PubChem CID 155100768) has the molecular formula C23H31N3O6S2 and a molecular weight of 509.65 g/mol. Its IUPAC name is 2-[3-(ethylsulfamoyl)-4-[2-[4-(propan-2-yloxycarbonylamino)cyclohexyl]-1,3-thiazol-5-yl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-(ethylsulfamoyl)-4-[2-[4-(propan-2-yloxycarbonylamino)cyclohexyl]-1,3-thiazol-5-yl]phenyl]acetic acid
PubChem CID155100768
Molecular FormulaC23H31N3O6S2
Molecular Weight509.65 g/mol
Exact Mass509.17
IUPAC Name2-[3-(ethylsulfamoyl)-4-[2-[4-(propan-2-yloxycarbonylamino)cyclohexyl]-1,3-thiazol-5-yl]phenyl]acetic acid
SMILESCCNS(=O)(=O)c1cc(CC(=O)O)ccc1-c1cnc(C2CCC(NC(=O)OC(C)C)CC2)s1
InChIInChI=1S/C23H31N3O6S2/c1-4-25-34(30,31)20-11-15(12-21(27)28)5-10-18(20)19-13-24-22(33-19)16-6-8-17(9-7-16)26-23(29)32-14(2)3/h5,10-11,13-14,16-17,25H,4,6-9,12H2,1-3H3,(H,26,29)(H,27,28)
InChIKeyAYFSACBEYQUAGQ-UHFFFAOYSA-N
XLogP3.90
TPSA134.69 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.65
LogP ≤ 53.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

propan-2-yl N-[4-[5-[4-carbamoyl-2-(ethylsulfamoyl)phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate
CID 155100692
propan-2-yl N-[4-[5-[2-(ethylsulfamoyl)-4-(1,3-oxazol-2-ylamino)phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate
CID 155115313
propan-2-yl N-[4-[5-[2-(ethylsulfamoyl)-4-[(5-propan-2-ylpyrazin-2-yl)amino]phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate
CID 155100702
propan-2-yl N-[4-[5-[2-(ethylsulfamoyl)-4-[(5-methyl-1H-imidazol-2-yl)amino]phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate
CID 155100754
2,2-dimethoxyethanamine;3-(ethylsulfamoyl)-4-[2-[4-(propan-2-yloxycarbonylamino)cyclohexyl]-1,3-thiazol-5-yl]benzoic acid;propan-2-yl N-[4-[5-[4-(4,4-dimethoxybutanoyl)-2-(ethylsulfamoyl)phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate
CID 159184710
2-methylpropanal;propan-2-yl N-[4-[5-[4-(azetidin-3-ylamino)-2-(ethylsulfamoyl)phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate;propan-2-yl N-[4-[5-[2-(ethylsulfamoyl)-4-[[1-(2-methylpropyl)azetidin-3-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate
CID 159352748
5-methylpyridazin-3-amine;propan-2-yl N-[4-[5-[4-bromo-2-(ethylsulfamoyl)phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate;propan-2-yl N-[4-[5-[2-(ethylsulfamoyl)-4-[(5-methylpyridazin-3-yl)amino]phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate
CID 158006819
propan-2-yl N-[4-[5-[4-(2-aminoethoxy)-2-(tert-butylsulfamoyl)phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate
CID 155115533
propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate
CID 155115451
[4-[5-[2-(tert-butylsulfamoyl)-4-[2-oxo-2-(propan-2-ylamino)ethyl]phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamic acid
CID 155100743
5-bromo-2-(2-cyclohexyl-1,3-thiazol-5-yl)-N-ethylbenzenesulfonamide;propan-2-yl carbamate
CID 155693603
propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-pyridin-3-ylphenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate
CID 155115417

Frequently Asked Questions

What is the IUPAC name of 2-[3-(ethylsulfamoyl)-4-[2-[4-(propan-2-yloxycarbonylamino)cyclohexyl]-1,3-thiazol-5-yl]phenyl]acetic acid?
The IUPAC name of 2-[3-(ethylsulfamoyl)-4-[2-[4-(propan-2-yloxycarbonylamino)cyclohexyl]-1,3-thiazol-5-yl]phenyl]acetic acid (CID 155100768) is 2-[3-(ethylsulfamoyl)-4-[2-[4-(propan-2-yloxycarbonylamino)cyclohexyl]-1,3-thiazol-5-yl]phenyl]acetic acid.
What is the SMILES notation for 2-[3-(ethylsulfamoyl)-4-[2-[4-(propan-2-yloxycarbonylamino)cyclohexyl]-1,3-thiazol-5-yl]phenyl]acetic acid?
The canonical SMILES for 2-[3-(ethylsulfamoyl)-4-[2-[4-(propan-2-yloxycarbonylamino)cyclohexyl]-1,3-thiazol-5-yl]phenyl]acetic acid is CCNS(=O)(=O)c1cc(CC(=O)O)ccc1-c1cnc(C2CCC(NC(=O)OC(C)C)CC2)s1.
What is the InChIKey of 2-[3-(ethylsulfamoyl)-4-[2-[4-(propan-2-yloxycarbonylamino)cyclohexyl]-1,3-thiazol-5-yl]phenyl]acetic acid?
The InChIKey is AYFSACBEYQUAGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O6S2/c1-4-25-34(30,31)20-11-15(12-21(27)28)5-10-18(20)19-13-24-22(33-19)16-6-8-17(9-7-16)26-23(29)32-14(2)3/h5,10-11,13-14,16-17,25H,4,6-9,12H2,1-3H3,(H,26,29)(H,27,28).
What are the key properties of 2-[3-(ethylsulfamoyl)-4-[2-[4-(propan-2-yloxycarbonylamino)cyclohexyl]-1,3-thiazol-5-yl]phenyl]acetic acid?
2-[3-(ethylsulfamoyl)-4-[2-[4-(propan-2-yloxycarbonylamino)cyclohexyl]-1,3-thiazol-5-yl]phenyl]acetic acid has a molecular weight of 509.65 g/mol, XLogP of 3.90, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(ethylsulfamoyl)-4-[2-[4-(propan-2-yloxycarbonylamino)cyclohexyl]-1,3-thiazol-5-yl]phenyl]acetic acid is sourced from PubChem (CID 155100768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).