methyl 1-(benzenesulfonyl)-2-[2-(3-chloropropylsulfonylamino)phenyl]-7-(dibenzylamino)pyrrolo[2,3-c]pyridine-4-carboxylate

C38H35ClN4O6S2 — CID 146634340

IUPACmethyl 1-(benzenesulfonyl)-2-[2-(3-chloropropylsulfonylamino)phenyl]-7-(dibenzylamino)pyrrolo[2,3-c]pyridine-4-carboxylate
SMILESCOC(=O)c1cnc(N(Cc2ccccc2)Cc2ccccc2)c2c1cc(-c1ccccc1NS(=O)(=O)CCCCl)n2S(=O)(=O)c1ccccc1
InChIInChI=1S/C38H35ClN4O6S2/c1-49-38(44)33-25-40-37(42(26-28-14-5-2-6-15-28)27-29-16-7-3-8-17-29)36-32(33)24-35(43(36)51(47,48)30-18-9-4-10-19-30)31-20-11-12-21-34(31)41-50(45,46)23-13-22-39/h2-12,14-21,24-25,41H,13,22-23,26-27H2,1H3
InChIKeyJSCNTZLEZPEVPP-UHFFFAOYSA-N
MW743.31 g/mol
LogP7.30
Rot. Bonds14

About methyl 1-(benzenesulfonyl)-2-[2-(3-chloropropylsulfonylamino)phenyl]-7-(dibenzylamino)pyrrolo[2,3-c]pyridine-4-carboxylate

methyl 1-(benzenesulfonyl)-2-[2-(3-chloropropylsulfonylamino)phenyl]-7-(dibenzylamino)pyrrolo[2,3-c]pyridine-4-carboxylate (PubChem CID 146634340) has the molecular formula C38H35ClN4O6S2 and a molecular weight of 743.31 g/mol. Its IUPAC name is methyl 1-(benzenesulfonyl)-2-[2-(3-chloropropylsulfonylamino)phenyl]-7-(dibenzylamino)pyrrolo[2,3-c]pyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-(benzenesulfonyl)-2-[2-(3-chloropropylsulfonylamino)phenyl]-7-(dibenzylamino)pyrrolo[2,3-c]pyridine-4-carboxylate
PubChem CID146634340
Molecular FormulaC38H35ClN4O6S2
Molecular Weight743.31 g/mol
Exact Mass742.17
IUPAC Namemethyl 1-(benzenesulfonyl)-2-[2-(3-chloropropylsulfonylamino)phenyl]-7-(dibenzylamino)pyrrolo[2,3-c]pyridine-4-carboxylate
SMILESCOC(=O)c1cnc(N(Cc2ccccc2)Cc2ccccc2)c2c1cc(-c1ccccc1NS(=O)(=O)CCCCl)n2S(=O)(=O)c1ccccc1
InChIInChI=1S/C38H35ClN4O6S2/c1-49-38(44)33-25-40-37(42(26-28-14-5-2-6-15-28)27-29-16-7-3-8-17-29)36-32(33)24-35(43(36)51(47,48)30-18-9-4-10-19-30)31-20-11-12-21-34(31)41-50(45,46)23-13-22-39/h2-12,14-21,24-25,41H,13,22-23,26-27H2,1H3
InChIKeyJSCNTZLEZPEVPP-UHFFFAOYSA-N
XLogP7.30
TPSA127.67 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500743.31
LogP ≤ 57.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

Methyl 3-(benzylamino)-2-[1-(4-methylphenyl)sulfonylindol-3-yl]imidazo[1,2-a]pyridine-6-carboxylate
CID 155521560
Methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-(7-fluoro-1-methylindol-6-yl)pyrrolo[2,3-c]pyridine-4-carboxylate
CID 146634361
Methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[2-fluoro-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]pyrrolo[2,3-c]pyridine-4-carboxylate
CID 146634497
Methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-(2-fluoro-3-morpholin-4-ylphenyl)pyrrolo[2,3-c]pyridine-4-carboxylate
CID 146634907
Methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[2-fluoro-3-(3-methyl-1,2,4-triazol-1-yl)phenyl]pyrrolo[2,3-c]pyridine-4-carboxylate
CID 146634921
Methyl 2-[4-(azetidine-1-carbonyl)-2-fluorophenyl]-1-(benzenesulfonyl)-7-(dibenzylamino)pyrrolo[2,3-c]pyridine-4-carboxylate
CID 146635187
Methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[2-fluoro-3-(1-methylpyrazol-4-yl)phenyl]pyrrolo[2,3-c]pyridine-4-carboxylate
CID 146635210
Methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[2-fluoro-3-(2-methyltetrazol-5-yl)phenyl]pyrrolo[2,3-c]pyridine-4-carboxylate
CID 146635248
Methyl 4-amino-1-[4-[3-[(2-chlorophenyl)sulfonylamino]-2,6-difluoroanilino]pyrido[3,2-d]pyrimidin-6-yl]indole-3-carboxylate
CID 166081775
Methyl 2-[[(4-methylphenyl)sulfonylamino]-phenylmethyl]-1-pyridin-2-ylindole-4-carboxylate
CID 176435493
Methyl 2-[[2-amino-5-(4-sulfamoylphenyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]benzoate
CID 135367620
Ethyl 2-[1-[1-(benzenesulfonyl)indol-3-yl]ethylamino]pyridine-3-carboxylate
CID 139603373

Frequently Asked Questions

What is the IUPAC name of methyl 1-(benzenesulfonyl)-2-[2-(3-chloropropylsulfonylamino)phenyl]-7-(dibenzylamino)pyrrolo[2,3-c]pyridine-4-carboxylate?
The IUPAC name of methyl 1-(benzenesulfonyl)-2-[2-(3-chloropropylsulfonylamino)phenyl]-7-(dibenzylamino)pyrrolo[2,3-c]pyridine-4-carboxylate (CID 146634340) is methyl 1-(benzenesulfonyl)-2-[2-(3-chloropropylsulfonylamino)phenyl]-7-(dibenzylamino)pyrrolo[2,3-c]pyridine-4-carboxylate.
What is the SMILES notation for methyl 1-(benzenesulfonyl)-2-[2-(3-chloropropylsulfonylamino)phenyl]-7-(dibenzylamino)pyrrolo[2,3-c]pyridine-4-carboxylate?
The canonical SMILES for methyl 1-(benzenesulfonyl)-2-[2-(3-chloropropylsulfonylamino)phenyl]-7-(dibenzylamino)pyrrolo[2,3-c]pyridine-4-carboxylate is COC(=O)c1cnc(N(Cc2ccccc2)Cc2ccccc2)c2c1cc(-c1ccccc1NS(=O)(=O)CCCCl)n2S(=O)(=O)c1ccccc1.
What is the InChIKey of methyl 1-(benzenesulfonyl)-2-[2-(3-chloropropylsulfonylamino)phenyl]-7-(dibenzylamino)pyrrolo[2,3-c]pyridine-4-carboxylate?
The InChIKey is JSCNTZLEZPEVPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H35ClN4O6S2/c1-49-38(44)33-25-40-37(42(26-28-14-5-2-6-15-28)27-29-16-7-3-8-17-29)36-32(33)24-35(43(36)51(47,48)30-18-9-4-10-19-30)31-20-11-12-21-34(31)41-50(45,46)23-13-22-39/h2-12,14-21,24-25,41H,13,22-23,26-27H2,1H3.
What are the key properties of methyl 1-(benzenesulfonyl)-2-[2-(3-chloropropylsulfonylamino)phenyl]-7-(dibenzylamino)pyrrolo[2,3-c]pyridine-4-carboxylate?
methyl 1-(benzenesulfonyl)-2-[2-(3-chloropropylsulfonylamino)phenyl]-7-(dibenzylamino)pyrrolo[2,3-c]pyridine-4-carboxylate has a molecular weight of 743.31 g/mol, XLogP of 7.30, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(benzenesulfonyl)-2-[2-(3-chloropropylsulfonylamino)phenyl]-7-(dibenzylamino)pyrrolo[2,3-c]pyridine-4-carboxylate is sourced from PubChem (CID 146634340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).