5-[[4-chloro-2-[[cyclohexanecarbonyl(furan-2-ylmethyl)amino]methyl]phenyl]-ethylsulfamoyl]-3-methyl-1-benzofuran-2-carboxylic acid

C31H33ClN2O7S — CID 170308400

IUPAC5-[[4-chloro-2-[[cyclohexanecarbonyl(furan-2-ylmethyl)amino]methyl]phenyl]-ethylsulfamoyl]-3-methyl-1-benzofuran-2-carboxylic acid
SMILESCCN(c1ccc(Cl)cc1CN(Cc1ccco1)C(=O)C1CCCCC1)S(=O)(=O)c1ccc2oc(C(=O)O)c(C)c2c1
InChIInChI=1S/C31H33ClN2O7S/c1-3-34(42(38,39)25-12-14-28-26(17-25)20(2)29(41-28)31(36)37)27-13-11-23(32)16-22(27)18-33(19-24-10-7-15-40-24)30(35)21-8-5-4-6-9-21/h7,10-17,21H,3-6,8-9,18-19H2,1-2H3,(H,36,37)
InChIKeyKRQOXOFWXTTYTI-UHFFFAOYSA-N
MW613.13 g/mol
LogP7.01
Rot. Bonds10

About 5-[[4-chloro-2-[[cyclohexanecarbonyl(furan-2-ylmethyl)amino]methyl]phenyl]-ethylsulfamoyl]-3-methyl-1-benzofuran-2-carboxylic acid

5-[[4-chloro-2-[[cyclohexanecarbonyl(furan-2-ylmethyl)amino]methyl]phenyl]-ethylsulfamoyl]-3-methyl-1-benzofuran-2-carboxylic acid (PubChem CID 170308400) has the molecular formula C31H33ClN2O7S and a molecular weight of 613.13 g/mol. Its IUPAC name is 5-[[4-chloro-2-[[cyclohexanecarbonyl(furan-2-ylmethyl)amino]methyl]phenyl]-ethylsulfamoyl]-3-methyl-1-benzofuran-2-carboxylic acid.

Molecular Properties

Compound Name5-[[4-chloro-2-[[cyclohexanecarbonyl(furan-2-ylmethyl)amino]methyl]phenyl]-ethylsulfamoyl]-3-methyl-1-benzofuran-2-carboxylic acid
PubChem CID170308400
Molecular FormulaC31H33ClN2O7S
Molecular Weight613.13 g/mol
Exact Mass612.17
IUPAC Name5-[[4-chloro-2-[[cyclohexanecarbonyl(furan-2-ylmethyl)amino]methyl]phenyl]-ethylsulfamoyl]-3-methyl-1-benzofuran-2-carboxylic acid
SMILESCCN(c1ccc(Cl)cc1CN(Cc1ccco1)C(=O)C1CCCCC1)S(=O)(=O)c1ccc2oc(C(=O)O)c(C)c2c1
InChIInChI=1S/C31H33ClN2O7S/c1-3-34(42(38,39)25-12-14-28-26(17-25)20(2)29(41-28)31(36)37)27-13-11-23(32)16-22(27)18-33(19-24-10-7-15-40-24)30(35)21-8-5-4-6-9-21/h7,10-17,21H,3-6,8-9,18-19H2,1-2H3,(H,36,37)
InChIKeyKRQOXOFWXTTYTI-UHFFFAOYSA-N
XLogP7.01
TPSA121.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.13
LogP ≤ 57.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 5-[[4-chloro-2-[[dimethylcarbamoyl(furan-2-ylmethyl)amino]methyl]phenyl]-ethylsulfamoyl]-3-methyl-1-benzofuran-2-carboxylate
CID 170308530
ethyl 5-[[4-chloro-2-[[cyclopropanecarbonyl(furan-2-ylmethyl)amino]methyl]phenyl]-ethylsulfamoyl]-1,3-dimethylindole-2-carboxylate
CID 170308457
ethyl 5-[[2-[[(2-chlorobenzoyl)-(furan-2-ylmethyl)amino]methyl]-5-(dimethylamino)phenyl]-ethylsulfamoyl]-3-methyl-1-benzofuran-2-carboxylate
CID 169244719
ethyl 5-[[2-[[(2-chlorobenzoyl)-(furan-2-ylmethyl)amino]methyl]-5-[ethyl(propyl)amino]phenyl]-ethylsulfamoyl]-3-methyl-1-benzofuran-2-carboxylate
CID 175958163
ethyl 5-[[2-[(benzylamino)methyl]-4-chlorophenyl]-ethylsulfamoyl]-3-methyl-1-benzofuran-2-carboxylate
CID 170308540
ethyl 6-[[4-chloro-2-[[(2-chlorobenzoyl)-(furan-2-ylmethyl)amino]methyl]phenyl]-ethylsulfamoyl]-1-benzothiophene-2-carboxylate
CID 175511093
2-[5-[[4-chloro-2-[(furan-2-ylmethylamino)methyl]phenyl]-ethylsulfamoyl]-3-methyl-1-benzofuran-2-yl]ethyl formate
CID 170308429
5-[benzyl-(4-chlorophenyl)sulfonylamino]-3-methyl-1-benzofuran-2-carboxylic acid
CID 127049190
5-chloro-N-(furan-2-ylmethyl)-N,3-dimethyl-1-benzofuran-2-carboxamide
CID 18109842
N-benzyl-N-(furan-2-ylmethyl)cyclopentanecarboxamide
CID 52894765
ethyl 5-[[4-[2-[acetyl(furan-2-ylmethyl)amino]-2-chloroethyl]phenyl]-ethylsulfamoyl]-3-methyl-1-benzofuran-2-carboxylate
CID 170308557
5-[(4-chloro-2-fluorophenyl)methyl-(2-phenylethyl)sulfamoyl]-3-methyl-1-benzofuran-2-carboxylic acid
CID 167174367

Frequently Asked Questions

What is the IUPAC name of 5-[[4-chloro-2-[[cyclohexanecarbonyl(furan-2-ylmethyl)amino]methyl]phenyl]-ethylsulfamoyl]-3-methyl-1-benzofuran-2-carboxylic acid?
The IUPAC name of 5-[[4-chloro-2-[[cyclohexanecarbonyl(furan-2-ylmethyl)amino]methyl]phenyl]-ethylsulfamoyl]-3-methyl-1-benzofuran-2-carboxylic acid (CID 170308400) is 5-[[4-chloro-2-[[cyclohexanecarbonyl(furan-2-ylmethyl)amino]methyl]phenyl]-ethylsulfamoyl]-3-methyl-1-benzofuran-2-carboxylic acid.
What is the SMILES notation for 5-[[4-chloro-2-[[cyclohexanecarbonyl(furan-2-ylmethyl)amino]methyl]phenyl]-ethylsulfamoyl]-3-methyl-1-benzofuran-2-carboxylic acid?
The canonical SMILES for 5-[[4-chloro-2-[[cyclohexanecarbonyl(furan-2-ylmethyl)amino]methyl]phenyl]-ethylsulfamoyl]-3-methyl-1-benzofuran-2-carboxylic acid is CCN(c1ccc(Cl)cc1CN(Cc1ccco1)C(=O)C1CCCCC1)S(=O)(=O)c1ccc2oc(C(=O)O)c(C)c2c1.
What is the InChIKey of 5-[[4-chloro-2-[[cyclohexanecarbonyl(furan-2-ylmethyl)amino]methyl]phenyl]-ethylsulfamoyl]-3-methyl-1-benzofuran-2-carboxylic acid?
The InChIKey is KRQOXOFWXTTYTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33ClN2O7S/c1-3-34(42(38,39)25-12-14-28-26(17-25)20(2)29(41-28)31(36)37)27-13-11-23(32)16-22(27)18-33(19-24-10-7-15-40-24)30(35)21-8-5-4-6-9-21/h7,10-17,21H,3-6,8-9,18-19H2,1-2H3,(H,36,37).
What are the key properties of 5-[[4-chloro-2-[[cyclohexanecarbonyl(furan-2-ylmethyl)amino]methyl]phenyl]-ethylsulfamoyl]-3-methyl-1-benzofuran-2-carboxylic acid?
5-[[4-chloro-2-[[cyclohexanecarbonyl(furan-2-ylmethyl)amino]methyl]phenyl]-ethylsulfamoyl]-3-methyl-1-benzofuran-2-carboxylic acid has a molecular weight of 613.13 g/mol, XLogP of 7.01, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-chloro-2-[[cyclohexanecarbonyl(furan-2-ylmethyl)amino]methyl]phenyl]-ethylsulfamoyl]-3-methyl-1-benzofuran-2-carboxylic acid is sourced from PubChem (CID 170308400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).