bis(4-(benzenesulfonamido)thiophene-3-carboxylic acid);3-chloroaniline;3,5-difluoroaniline

C34H29ClF2N4O8S4 — CID 70150121

IUPACbis(4-(benzenesulfonamido)thiophene-3-carboxylic acid);3-chloroaniline;3,5-difluoroaniline
SMILESNc1cc(F)cc(F)c1.Nc1cccc(Cl)c1.O=C(O)c1cscc1NS(=O)(=O)c1ccccc1.O=C(O)c1cscc1NS(=O)(=O)c1ccccc1
InChIInChI=1S/2C11H9NO4S2.C6H6ClN.C6H5F2N/c2*13-11(14)9-6-17-7-10(9)12-18(15,16)8-4-2-1-3-5-8;7-5-2-1-3-6(8)4-5;7-4-1-5(8)3-6(9)2-4/h2*1-7,12H,(H,13,14);1-4H,8H2;1-3H,9H2
InChIKeyRFKLYSMTMHPUMI-UHFFFAOYSA-N
MW823.34 g/mol
LogP7.96
Rot. Bonds8

About bis(4-(benzenesulfonamido)thiophene-3-carboxylic acid);3-chloroaniline;3,5-difluoroaniline

bis(4-(benzenesulfonamido)thiophene-3-carboxylic acid);3-chloroaniline;3,5-difluoroaniline (PubChem CID 70150121) has the molecular formula C34H29ClF2N4O8S4 and a molecular weight of 823.34 g/mol. Its IUPAC name is bis(4-(benzenesulfonamido)thiophene-3-carboxylic acid);3-chloroaniline;3,5-difluoroaniline.

Molecular Properties

Compound Namebis(4-(benzenesulfonamido)thiophene-3-carboxylic acid);3-chloroaniline;3,5-difluoroaniline
PubChem CID70150121
Molecular FormulaC34H29ClF2N4O8S4
Molecular Weight823.34 g/mol
Exact Mass822.05
IUPAC Namebis(4-(benzenesulfonamido)thiophene-3-carboxylic acid);3-chloroaniline;3,5-difluoroaniline
SMILESNc1cc(F)cc(F)c1.Nc1cccc(Cl)c1.O=C(O)c1cscc1NS(=O)(=O)c1ccccc1.O=C(O)c1cscc1NS(=O)(=O)c1ccccc1
InChIInChI=1S/2C11H9NO4S2.C6H6ClN.C6H5F2N/c2*13-11(14)9-6-17-7-10(9)12-18(15,16)8-4-2-1-3-5-8;7-5-2-1-3-6(8)4-5;7-4-1-5(8)3-6(9)2-4/h2*1-7,12H,(H,13,14);1-4H,8H2;1-3H,9H2
InChIKeyRFKLYSMTMHPUMI-UHFFFAOYSA-N
XLogP7.96
TPSA218.98 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500823.34
LogP ≤ 57.96
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

4-(benzenesulfonamido)thiophene-3-carboxylic acid
CID 70120734
2-[(3-chlorophenyl)sulfonylamino]-5-iodobenzoic acid
CID 45330272
3-amino-N-(3-chlorophenyl)benzenesulfonamide
CID 3828479
3-amino-N-(5-chloro-2-methylphenyl)-5-fluorobenzenesulfonamide
CID 63321951
3-[(3-fluorophenyl)sulfonylamino]naphthalene-2-carboxylic acid
CID 16778029
3-amino-N-(2-bromo-5-chlorophenyl)-5-fluorobenzenesulfonamide
CID 81262265
2-[[3-[(2,4-dichlorophenyl)sulfamoyl]benzoyl]amino]benzoic acid
CID 10183345
3-chloro-N-(2,5-difluorophenyl)benzenesulfonamide
CID 8500608
2-[(3-chlorophenyl)sulfonylamino]-5-ethylbenzoic acid
CID 11724797
5-[(2-chloro-3-pyridinyl)sulfamoyl]-2-fluorobenzoic acid
CID 43237867
N-(2-amino-4-fluorophenyl)benzenesulfonamide
CID 16778352
2-(benzenesulfonamido)-3,5-dichlorobenzoic acid
CID 43235236

Frequently Asked Questions

What is the IUPAC name of bis(4-(benzenesulfonamido)thiophene-3-carboxylic acid);3-chloroaniline;3,5-difluoroaniline?
The IUPAC name of bis(4-(benzenesulfonamido)thiophene-3-carboxylic acid);3-chloroaniline;3,5-difluoroaniline (CID 70150121) is bis(4-(benzenesulfonamido)thiophene-3-carboxylic acid);3-chloroaniline;3,5-difluoroaniline.
What is the SMILES notation for bis(4-(benzenesulfonamido)thiophene-3-carboxylic acid);3-chloroaniline;3,5-difluoroaniline?
The canonical SMILES for bis(4-(benzenesulfonamido)thiophene-3-carboxylic acid);3-chloroaniline;3,5-difluoroaniline is Nc1cc(F)cc(F)c1.Nc1cccc(Cl)c1.O=C(O)c1cscc1NS(=O)(=O)c1ccccc1.O=C(O)c1cscc1NS(=O)(=O)c1ccccc1.
What is the InChIKey of bis(4-(benzenesulfonamido)thiophene-3-carboxylic acid);3-chloroaniline;3,5-difluoroaniline?
The InChIKey is RFKLYSMTMHPUMI-UHFFFAOYSA-N. The full InChI is InChI=1S/2C11H9NO4S2.C6H6ClN.C6H5F2N/c2*13-11(14)9-6-17-7-10(9)12-18(15,16)8-4-2-1-3-5-8;7-5-2-1-3-6(8)4-5;7-4-1-5(8)3-6(9)2-4/h2*1-7,12H,(H,13,14);1-4H,8H2;1-3H,9H2.
What are the key properties of bis(4-(benzenesulfonamido)thiophene-3-carboxylic acid);3-chloroaniline;3,5-difluoroaniline?
bis(4-(benzenesulfonamido)thiophene-3-carboxylic acid);3-chloroaniline;3,5-difluoroaniline has a molecular weight of 823.34 g/mol, XLogP of 7.96, 8 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-(benzenesulfonamido)thiophene-3-carboxylic acid);3-chloroaniline;3,5-difluoroaniline is sourced from PubChem (CID 70150121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).