2-[5-[[4-chloro-2-[(furan-2-ylmethylamino)methyl]phenyl]-ethylsulfamoyl]-3-methyl-1-benzofuran-2-yl]ethyl formate

C26H27ClN2O6S — CID 170308429

IUPAC2-[5-[[4-chloro-2-[(furan-2-ylmethylamino)methyl]phenyl]-ethylsulfamoyl]-3-methyl-1-benzofuran-2-yl]ethyl formate
SMILESCCN(c1ccc(Cl)cc1CNCc1ccco1)S(=O)(=O)c1ccc2oc(CCOC=O)c(C)c2c1
InChIInChI=1S/C26H27ClN2O6S/c1-3-29(24-8-6-20(27)13-19(24)15-28-16-21-5-4-11-34-21)36(31,32)22-7-9-26-23(14-22)18(2)25(35-26)10-12-33-17-30/h4-9,11,13-14,17,28H,3,10,12,15-16H2,1-2H3
InChIKeyPLESWFCUJBCYFM-UHFFFAOYSA-N
MW531.03 g/mol
LogP5.21
Rot. Bonds12

About 2-[5-[[4-chloro-2-[(furan-2-ylmethylamino)methyl]phenyl]-ethylsulfamoyl]-3-methyl-1-benzofuran-2-yl]ethyl formate

2-[5-[[4-chloro-2-[(furan-2-ylmethylamino)methyl]phenyl]-ethylsulfamoyl]-3-methyl-1-benzofuran-2-yl]ethyl formate (PubChem CID 170308429) has the molecular formula C26H27ClN2O6S and a molecular weight of 531.03 g/mol. Its IUPAC name is 2-[5-[[4-chloro-2-[(furan-2-ylmethylamino)methyl]phenyl]-ethylsulfamoyl]-3-methyl-1-benzofuran-2-yl]ethyl formate.

Molecular Properties

Compound Name2-[5-[[4-chloro-2-[(furan-2-ylmethylamino)methyl]phenyl]-ethylsulfamoyl]-3-methyl-1-benzofuran-2-yl]ethyl formate
PubChem CID170308429
Molecular FormulaC26H27ClN2O6S
Molecular Weight531.03 g/mol
Exact Mass530.13
IUPAC Name2-[5-[[4-chloro-2-[(furan-2-ylmethylamino)methyl]phenyl]-ethylsulfamoyl]-3-methyl-1-benzofuran-2-yl]ethyl formate
SMILESCCN(c1ccc(Cl)cc1CNCc1ccco1)S(=O)(=O)c1ccc2oc(CCOC=O)c(C)c2c1
InChIInChI=1S/C26H27ClN2O6S/c1-3-29(24-8-6-20(27)13-19(24)15-28-16-21-5-4-11-34-21)36(31,32)22-7-9-26-23(14-22)18(2)25(35-26)10-12-33-17-30/h4-9,11,13-14,17,28H,3,10,12,15-16H2,1-2H3
InChIKeyPLESWFCUJBCYFM-UHFFFAOYSA-N
XLogP5.21
TPSA101.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.03
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

ethyl 5-[[2-[(benzylamino)methyl]-4-chlorophenyl]-ethylsulfamoyl]-3-methyl-1-benzofuran-2-carboxylate
CID 170308540
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-[[(1-methylpyrrol-2-yl)methylamino]methyl]phenyl]-ethylsulfamoyl]-3-methyl-1-benzofuran-2-carboxylate
CID 170308407
5-[[4-chloro-2-[[cyclohexanecarbonyl(furan-2-ylmethyl)amino]methyl]phenyl]-ethylsulfamoyl]-3-methyl-1-benzofuran-2-carboxylic acid
CID 170308400
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 6-[[4-chloro-2-[[(2-chlorobenzoyl)-(furan-2-ylmethyl)amino]methyl]phenyl]-ethylsulfamoyl]-1-benzothiophene-2-carboxylate
CID 175511093
N-[(2-bromo-5-chlorophenyl)methyl]-1-(furan-2-yl)methanamine
CID 66160828
ethyl 5-[[2-[[(2-chlorobenzoyl)-(furan-2-ylmethyl)amino]methyl]-5-[ethyl(propyl)amino]phenyl]-ethylsulfamoyl]-3-methyl-1-benzofuran-2-carboxylate
CID 175958163
2-[(4-chlorophenyl)sulfonyl-ethylamino]-N-(furan-2-ylmethyl)acetamide
CID 1247881
[(2S)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 5-chloro-3-methyl-1-benzofuran-2-carboxylate
CID 8555573
N-[(3,5-dichloro-2-methoxyphenyl)methyl]-1-(furan-2-yl)methanamine
CID 4723222

Frequently Asked Questions

What is the IUPAC name of 2-[5-[[4-chloro-2-[(furan-2-ylmethylamino)methyl]phenyl]-ethylsulfamoyl]-3-methyl-1-benzofuran-2-yl]ethyl formate?
The IUPAC name of 2-[5-[[4-chloro-2-[(furan-2-ylmethylamino)methyl]phenyl]-ethylsulfamoyl]-3-methyl-1-benzofuran-2-yl]ethyl formate (CID 170308429) is 2-[5-[[4-chloro-2-[(furan-2-ylmethylamino)methyl]phenyl]-ethylsulfamoyl]-3-methyl-1-benzofuran-2-yl]ethyl formate.
What is the SMILES notation for 2-[5-[[4-chloro-2-[(furan-2-ylmethylamino)methyl]phenyl]-ethylsulfamoyl]-3-methyl-1-benzofuran-2-yl]ethyl formate?
The canonical SMILES for 2-[5-[[4-chloro-2-[(furan-2-ylmethylamino)methyl]phenyl]-ethylsulfamoyl]-3-methyl-1-benzofuran-2-yl]ethyl formate is CCN(c1ccc(Cl)cc1CNCc1ccco1)S(=O)(=O)c1ccc2oc(CCOC=O)c(C)c2c1.
What is the InChIKey of 2-[5-[[4-chloro-2-[(furan-2-ylmethylamino)methyl]phenyl]-ethylsulfamoyl]-3-methyl-1-benzofuran-2-yl]ethyl formate?
The InChIKey is PLESWFCUJBCYFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN2O6S/c1-3-29(24-8-6-20(27)13-19(24)15-28-16-21-5-4-11-34-21)36(31,32)22-7-9-26-23(14-22)18(2)25(35-26)10-12-33-17-30/h4-9,11,13-14,17,28H,3,10,12,15-16H2,1-2H3.
What are the key properties of 2-[5-[[4-chloro-2-[(furan-2-ylmethylamino)methyl]phenyl]-ethylsulfamoyl]-3-methyl-1-benzofuran-2-yl]ethyl formate?
2-[5-[[4-chloro-2-[(furan-2-ylmethylamino)methyl]phenyl]-ethylsulfamoyl]-3-methyl-1-benzofuran-2-yl]ethyl formate has a molecular weight of 531.03 g/mol, XLogP of 5.21, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[4-chloro-2-[(furan-2-ylmethylamino)methyl]phenyl]-ethylsulfamoyl]-3-methyl-1-benzofuran-2-yl]ethyl formate is sourced from PubChem (CID 170308429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).