ethyl 3-[[5-chloro-3-[(3,4-dipropoxyphenyl)-methylsulfamoyl]thiophene-2-carbonyl]amino]benzoate

C27H31ClN2O7S2 — CID 177379016

IUPACethyl 3-[[5-chloro-3-[(3,4-dipropoxyphenyl)-methylsulfamoyl]thiophene-2-carbonyl]amino]benzoate
SMILESCCCOc1ccc(N(C)S(=O)(=O)c2cc(Cl)sc2C(=O)Nc2cccc(C(=O)OCC)c2)cc1OCCC
InChIInChI=1S/C27H31ClN2O7S2/c1-5-13-36-21-12-11-20(16-22(21)37-14-6-2)30(4)39(33,34)23-17-24(28)38-25(23)26(31)29-19-10-8-9-18(15-19)27(32)35-7-3/h8-12,15-17H,5-7,13-14H2,1-4H3,(H,29,31)
InChIKeySUGIMRWTHZLXAL-UHFFFAOYSA-N
MW595.14 g/mol
LogP6.23
Rot. Bonds13

About ethyl 3-[[5-chloro-3-[(3,4-dipropoxyphenyl)-methylsulfamoyl]thiophene-2-carbonyl]amino]benzoate

ethyl 3-[[5-chloro-3-[(3,4-dipropoxyphenyl)-methylsulfamoyl]thiophene-2-carbonyl]amino]benzoate (PubChem CID 177379016) has the molecular formula C27H31ClN2O7S2 and a molecular weight of 595.14 g/mol. Its IUPAC name is ethyl 3-[[5-chloro-3-[(3,4-dipropoxyphenyl)-methylsulfamoyl]thiophene-2-carbonyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 3-[[5-chloro-3-[(3,4-dipropoxyphenyl)-methylsulfamoyl]thiophene-2-carbonyl]amino]benzoate
PubChem CID177379016
Molecular FormulaC27H31ClN2O7S2
Molecular Weight595.14 g/mol
Exact Mass594.13
IUPAC Nameethyl 3-[[5-chloro-3-[(3,4-dipropoxyphenyl)-methylsulfamoyl]thiophene-2-carbonyl]amino]benzoate
SMILESCCCOc1ccc(N(C)S(=O)(=O)c2cc(Cl)sc2C(=O)Nc2cccc(C(=O)OCC)c2)cc1OCCC
InChIInChI=1S/C27H31ClN2O7S2/c1-5-13-36-21-12-11-20(16-22(21)37-14-6-2)30(4)39(33,34)23-17-24(28)38-25(23)26(31)29-19-10-8-9-18(15-19)27(32)35-7-3/h8-12,15-17H,5-7,13-14H2,1-4H3,(H,29,31)
InChIKeySUGIMRWTHZLXAL-UHFFFAOYSA-N
XLogP6.23
TPSA111.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.14
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[5-chloro-3-[(3,4-dipropoxyphenyl)-methylsulfamoyl]thiophene-2-carbonyl]amino]benzoate?
The IUPAC name of ethyl 3-[[5-chloro-3-[(3,4-dipropoxyphenyl)-methylsulfamoyl]thiophene-2-carbonyl]amino]benzoate (CID 177379016) is ethyl 3-[[5-chloro-3-[(3,4-dipropoxyphenyl)-methylsulfamoyl]thiophene-2-carbonyl]amino]benzoate.
What is the SMILES notation for ethyl 3-[[5-chloro-3-[(3,4-dipropoxyphenyl)-methylsulfamoyl]thiophene-2-carbonyl]amino]benzoate?
The canonical SMILES for ethyl 3-[[5-chloro-3-[(3,4-dipropoxyphenyl)-methylsulfamoyl]thiophene-2-carbonyl]amino]benzoate is CCCOc1ccc(N(C)S(=O)(=O)c2cc(Cl)sc2C(=O)Nc2cccc(C(=O)OCC)c2)cc1OCCC.
What is the InChIKey of ethyl 3-[[5-chloro-3-[(3,4-dipropoxyphenyl)-methylsulfamoyl]thiophene-2-carbonyl]amino]benzoate?
The InChIKey is SUGIMRWTHZLXAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31ClN2O7S2/c1-5-13-36-21-12-11-20(16-22(21)37-14-6-2)30(4)39(33,34)23-17-24(28)38-25(23)26(31)29-19-10-8-9-18(15-19)27(32)35-7-3/h8-12,15-17H,5-7,13-14H2,1-4H3,(H,29,31).
What are the key properties of ethyl 3-[[5-chloro-3-[(3,4-dipropoxyphenyl)-methylsulfamoyl]thiophene-2-carbonyl]amino]benzoate?
ethyl 3-[[5-chloro-3-[(3,4-dipropoxyphenyl)-methylsulfamoyl]thiophene-2-carbonyl]amino]benzoate has a molecular weight of 595.14 g/mol, XLogP of 6.23, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[5-chloro-3-[(3,4-dipropoxyphenyl)-methylsulfamoyl]thiophene-2-carbonyl]amino]benzoate is sourced from PubChem (CID 177379016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).