2-chloro-3-nitrobenzoic acid;5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine;N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-4-methylphenyl]propane-1-sulfonamide;methyl 3-amino-2-chlorobenzoate;methyl 2-chloro-3-nitrobenzoate;methyl 2-chloro-3-(propylsulfonylamino)benzoate;propane-1-sulfonyl chloride

C74H70Cl7N9O19S3 — CID 158165443

About 2-chloro-3-nitrobenzoic acid;5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine;N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-4-methylphenyl]propane-1-sulfonamide;methyl 3-amino-2-chlorobenzoate;methyl 2-chloro-3-nitrobenzoate;methyl 2-chloro-3-(propylsulfonylamino)benzoate;propane-1-sulfonyl chloride

2-chloro-3-nitrobenzoic acid;5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine;N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-4-methylphenyl]propane-1-sulfonamide;methyl 3-amino-2-chlorobenzoate;methyl 2-chloro-3-nitrobenzoate;methyl 2-chloro-3-(propylsulfonylamino)benzoate;propane-1-sulfonyl chloride (PubChem CID 158165443) has the molecular formula C74H70Cl7N9O19S3 and a molecular weight of 1733.79 g/mol. Its IUPAC name is 2-chloro-3-nitrobenzoic acid;5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine;N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-4-methylphenyl]propane-1-sulfonamide;methyl 3-amino-2-chlorobenzoate;methyl 2-chloro-3-nitrobenzoate;methyl 2-chloro-3-(propylsulfonylamino)benzoate;propane-1-sulfonyl chloride.

Molecular Properties

• Compound Name: 2-chloro-3-nitrobenzoic acid;5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine;N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-4-methylphenyl]propane-1-sulfonamide;methyl 3-amino-2-chlorobenzoate;methyl 2-chloro-3-nitrobenzoate;methyl 2-chloro-3-(propylsulfonylamino)benzoate;propane-1-sulfonyl chloride
• PubChem CID: 158165443
• Molecular Formula: C74H70Cl7N9O19S3
• Molecular Weight: 1733.79 g/mol
• Exact Mass: 1729.18
• IUPAC Name: 2-chloro-3-nitrobenzoic acid;5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine;N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-4-methylphenyl]propane-1-sulfonamide;methyl 3-amino-2-chlorobenzoate;methyl 2-chloro-3-nitrobenzoate;methyl 2-chloro-3-(propylsulfonylamino)benzoate;propane-1-sulfonyl chloride
• SMILES: CCCS(=O)(=O)Cl.CCCS(=O)(=O)Nc1ccc(C)c(C(=O)c2c[nH]c3ncc(-c4ccc(Cl)cc4)cc23)c1.CCCS(=O)(=O)Nc1cccc(C(=O)OC)c1Cl.COC(=O)c1cccc(N)c1Cl.COC(=O)c1cccc([N+](=O)[O-])c1Cl.Clc1ccc(-c2cnc3[nH]ccc3c2)cc1.O=C(O)c1cccc([N+](=O)[O-])c1Cl
• InChI: InChI=1S/C24H22ClN3O3S.C13H9ClN2.C11H14ClNO4S.C8H6ClNO4.C8H8ClNO2.C7H4ClNO4.C3H7ClO2S/c1-3-10-32(30,31)28-19-9-4-15(2)20(12-19)23(29)22-14-27-24-21(22)11-17(13-26-24)16-5-7-18(25)8-6-16;14-12-3-1-9(2-4-12)11-7-10-5-6-15-13(10)16-8-11;1-3-7-18(15,16)13-9-6-4-5-8(10(9)12)11(14)17-2;1-14-8(11)5-3-2-4-6(7(5)9)10(12)13;1-12-8(11)5-3-2-4-6(10)7(5)9;8-6-4(7(10)11)2-1-3-5(6)9(12)13;1-2-3-7(4,5)6/h4-9,11-14,28H,3,10H2,1-2H3,(H,26,27);1-8H,(H,15,16);4-6,13H,3,7H2,1-2H3;2-4H,1H3;2-4H,10H2,1H3;1-3H,(H,10,11);2-3H2,1H3
• InChIKey: FWTZQYNKPQXPKE-UHFFFAOYSA-N
• XLogP: 18.39
• TPSA: 429.41 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 21
• Rotatable Bonds: 20
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1733.79
LogP ≤ 5	18.39
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-nitrobenzoic acid;5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine;N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-4-methylphenyl]propane-1-sulfonamide;methyl 3-amino-2-chlorobenzoate;methyl 2-chloro-3-nitrobenzoate;methyl 2-chloro-3-(propylsulfonylamino)benzoate;propane-1-sulfonyl chloride?

The IUPAC name of 2-chloro-3-nitrobenzoic acid;5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine;N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-4-methylphenyl]propane-1-sulfonamide;methyl 3-amino-2-chlorobenzoate;methyl 2-chloro-3-nitrobenzoate;methyl 2-chloro-3-(propylsulfonylamino)benzoate;propane-1-sulfonyl chloride (CID 158165443) is 2-chloro-3-nitrobenzoic acid;5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine;N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-4-methylphenyl]propane-1-sulfonamide;methyl 3-amino-2-chlorobenzoate;methyl 2-chloro-3-nitrobenzoate;methyl 2-chloro-3-(propylsulfonylamino)benzoate;propane-1-sulfonyl chloride.

What is the SMILES notation for 2-chloro-3-nitrobenzoic acid;5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine;N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-4-methylphenyl]propane-1-sulfonamide;methyl 3-amino-2-chlorobenzoate;methyl 2-chloro-3-nitrobenzoate;methyl 2-chloro-3-(propylsulfonylamino)benzoate;propane-1-sulfonyl chloride?

The canonical SMILES for 2-chloro-3-nitrobenzoic acid;5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine;N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-4-methylphenyl]propane-1-sulfonamide;methyl 3-amino-2-chlorobenzoate;methyl 2-chloro-3-nitrobenzoate;methyl 2-chloro-3-(propylsulfonylamino)benzoate;propane-1-sulfonyl chloride is CCCS(=O)(=O)Cl.CCCS(=O)(=O)Nc1ccc(C)c(C(=O)c2c[nH]c3ncc(-c4ccc(Cl)cc4)cc23)c1.CCCS(=O)(=O)Nc1cccc(C(=O)OC)c1Cl.COC(=O)c1cccc(N)c1Cl.COC(=O)c1cccc([N+](=O)[O-])c1Cl.Clc1ccc(-c2cnc3[nH]ccc3c2)cc1.O=C(O)c1cccc([N+](=O)[O-])c1Cl.

What is the InChIKey of 2-chloro-3-nitrobenzoic acid;5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine;N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-4-methylphenyl]propane-1-sulfonamide;methyl 3-amino-2-chlorobenzoate;methyl 2-chloro-3-nitrobenzoate;methyl 2-chloro-3-(propylsulfonylamino)benzoate;propane-1-sulfonyl chloride?

The InChIKey is FWTZQYNKPQXPKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClN3O3S.C13H9ClN2.C11H14ClNO4S.C8H6ClNO4.C8H8ClNO2.C7H4ClNO4.C3H7ClO2S/c1-3-10-32(30,31)28-19-9-4-15(2)20(12-19)23(29)22-14-27-24-21(22)11-17(13-26-24)16-5-7-18(25)8-6-16;14-12-3-1-9(2-4-12)11-7-10-5-6-15-13(10)16-8-11;1-3-7-18(15,16)13-9-6-4-5-8(10(9)12)11(14)17-2;1-14-8(11)5-3-2-4-6(7(5)9)10(12)13;1-12-8(11)5-3-2-4-6(10)7(5)9;8-6-4(7(10)11)2-1-3-5(6)9(12)13;1-2-3-7(4,5)6/h4-9,11-14,28H,3,10H2,1-2H3,(H,26,27);1-8H,(H,15,16);4-6,13H,3,7H2,1-2H3;2-4H,1H3;2-4H,10H2,1H3;1-3H,(H,10,11);2-3H2,1H3.

What are the key properties of 2-chloro-3-nitrobenzoic acid;5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine;N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-4-methylphenyl]propane-1-sulfonamide;methyl 3-amino-2-chlorobenzoate;methyl 2-chloro-3-nitrobenzoate;methyl 2-chloro-3-(propylsulfonylamino)benzoate;propane-1-sulfonyl chloride?

2-chloro-3-nitrobenzoic acid;5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine;N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-4-methylphenyl]propane-1-sulfonamide;methyl 3-amino-2-chlorobenzoate;methyl 2-chloro-3-nitrobenzoate;methyl 2-chloro-3-(propylsulfonylamino)benzoate;propane-1-sulfonyl chloride has a molecular weight of 1733.79 g/mol, XLogP of 18.39, 20 rotatable bonds, 6 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-3-nitrobenzoic acid;5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine;N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-4-methylphenyl]propane-1-sulfonamide;methyl 3-amino-2-chlorobenzoate;methyl 2-chloro-3-nitrobenzoate;methyl 2-chloro-3-(propylsulfonylamino)benzoate;propane-1-sulfonyl chloride is sourced from PubChem (CID 158165443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).