4-(2-aminoethyl)benzenesulfonamide;(4-aminophenyl)methanol;di(imidazol-1-yl)methanethione;4-[5-[4-(hydroxymethyl)phenyl]-4-sulfanylidenepentyl]benzenesulfonamide;(4-isothiocyanatophenyl)methanol;methyl 4-(3-bromo-2,5-dioxopyrrolidin-1-yl)benzoate;methyl 4-[3-[N-[4-(hydroxymethyl)phenyl]-N'-[2-(4-sulfamoylphenyl)ethyl]carbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate

C88H93BrN14O18S7 — CID 158276225

About 4-(2-aminoethyl)benzenesulfonamide;(4-aminophenyl)methanol;di(imidazol-1-yl)methanethione;4-[5-[4-(hydroxymethyl)phenyl]-4-sulfanylidenepentyl]benzenesulfonamide;(4-isothiocyanatophenyl)methanol;methyl 4-(3-bromo-2,5-dioxopyrrolidin-1-yl)benzoate;methyl 4-[3-[N-[4-(hydroxymethyl)phenyl]-N'-[2-(4-sulfamoylphenyl)ethyl]carbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate

4-(2-aminoethyl)benzenesulfonamide;(4-aminophenyl)methanol;di(imidazol-1-yl)methanethione;4-[5-[4-(hydroxymethyl)phenyl]-4-sulfanylidenepentyl]benzenesulfonamide;(4-isothiocyanatophenyl)methanol;methyl 4-(3-bromo-2,5-dioxopyrrolidin-1-yl)benzoate;methyl 4-[3-[N-[4-(hydroxymethyl)phenyl]-N'-[2-(4-sulfamoylphenyl)ethyl]carbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate (PubChem CID 158276225) has the molecular formula C88H93BrN14O18S7 and a molecular weight of 1939.16 g/mol. Its IUPAC name is 4-(2-aminoethyl)benzenesulfonamide;(4-aminophenyl)methanol;di(imidazol-1-yl)methanethione;4-[5-[4-(hydroxymethyl)phenyl]-4-sulfanylidenepentyl]benzenesulfonamide;(4-isothiocyanatophenyl)methanol;methyl 4-(3-bromo-2,5-dioxopyrrolidin-1-yl)benzoate;methyl 4-[3-[N-[4-(hydroxymethyl)phenyl]-N'-[2-(4-sulfamoylphenyl)ethyl]carbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate.

Molecular Properties

• Compound Name: 4-(2-aminoethyl)benzenesulfonamide;(4-aminophenyl)methanol;di(imidazol-1-yl)methanethione;4-[5-[4-(hydroxymethyl)phenyl]-4-sulfanylidenepentyl]benzenesulfonamide;(4-isothiocyanatophenyl)methanol;methyl 4-(3-bromo-2,5-dioxopyrrolidin-1-yl)benzoate;methyl 4-[3-[N-[4-(hydroxymethyl)phenyl]-N'-[2-(4-sulfamoylphenyl)ethyl]carbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate
• PubChem CID: 158276225
• Molecular Formula: C88H93BrN14O18S7
• Molecular Weight: 1939.16 g/mol
• Exact Mass: 1936.40
• IUPAC Name: 4-(2-aminoethyl)benzenesulfonamide;(4-aminophenyl)methanol;di(imidazol-1-yl)methanethione;4-[5-[4-(hydroxymethyl)phenyl]-4-sulfanylidenepentyl]benzenesulfonamide;(4-isothiocyanatophenyl)methanol;methyl 4-(3-bromo-2,5-dioxopyrrolidin-1-yl)benzoate;methyl 4-[3-[N-[4-(hydroxymethyl)phenyl]-N'-[2-(4-sulfamoylphenyl)ethyl]carbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate
• SMILES: COC(=O)c1ccc(N2C(=O)CC(Br)C2=O)cc1.COC(=O)c1ccc(N2C(=O)CC(S/C(=N/CCc3ccc(S(N)(=O)=O)cc3)Nc3ccc(CO)cc3)C2=O)cc1.NCCc1ccc(S(N)(=O)=O)cc1.NS(=O)(=O)c1ccc(CCCC(=S)Cc2ccc(CO)cc2)cc1.Nc1ccc(CO)cc1.OCc1ccc(N=C=S)cc1.S=C(n1ccnc1)n1ccnc1
• InChI: InChI=1S/C28H28N4O7S2.C18H21NO3S2.C12H10BrNO4.C8H12N2O2S.C8H7NOS.C7H6N4S.C7H9NO/c1-39-27(36)20-6-10-22(11-7-20)32-25(34)16-24(26(32)35)40-28(31-21-8-2-19(17-33)3-9-21)30-15-14-18-4-12-23(13-5-18)41(29,37)38;19-24(21,22)18-10-8-14(9-11-18)2-1-3-17(23)12-15-4-6-16(13-20)7-5-15;1-18-12(17)7-2-4-8(5-3-7)14-10(15)6-9(13)11(14)16;9-6-5-7-1-3-8(4-2-7)13(10,11)12;10-5-7-1-3-8(4-2-7)9-6-11;12-7(10-3-1-8-5-10)11-4-2-9-6-11;8-7-3-1-6(5-9)2-4-7/h2-13,24,33H,14-17H2,1H3,(H,30,31)(H2,29,37,38);4-11,20H,1-3,12-13H2,(H2,19,21,22);2-5,9H,6H2,1H3;1-4H,5-6,9H2,(H2,10,11,12);1-4,10H,5H2;1-6H;1-4,9H,5,8H2
• InChIKey: GJQGYORMSYBLDT-UHFFFAOYSA-N
• XLogP: 10.22
• TPSA: 513.19 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 30
• Rotatable Bonds: 25
• Heavy Atoms: 128
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1939.16
LogP ≤ 5	10.22
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(2-aminoethyl)benzenesulfonamide;(4-aminophenyl)methanol;di(imidazol-1-yl)methanethione;4-[5-[4-(hydroxymethyl)phenyl]-4-sulfanylidenepentyl]benzenesulfonamide;(4-isothiocyanatophenyl)methanol;methyl 4-(3-bromo-2,5-dioxopyrrolidin-1-yl)benzoate;methyl 4-[3-[N-[4-(hydroxymethyl)phenyl]-N'-[2-(4-sulfamoylphenyl)ethyl]carbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate?

The IUPAC name of 4-(2-aminoethyl)benzenesulfonamide;(4-aminophenyl)methanol;di(imidazol-1-yl)methanethione;4-[5-[4-(hydroxymethyl)phenyl]-4-sulfanylidenepentyl]benzenesulfonamide;(4-isothiocyanatophenyl)methanol;methyl 4-(3-bromo-2,5-dioxopyrrolidin-1-yl)benzoate;methyl 4-[3-[N-[4-(hydroxymethyl)phenyl]-N'-[2-(4-sulfamoylphenyl)ethyl]carbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate (CID 158276225) is 4-(2-aminoethyl)benzenesulfonamide;(4-aminophenyl)methanol;di(imidazol-1-yl)methanethione;4-[5-[4-(hydroxymethyl)phenyl]-4-sulfanylidenepentyl]benzenesulfonamide;(4-isothiocyanatophenyl)methanol;methyl 4-(3-bromo-2,5-dioxopyrrolidin-1-yl)benzoate;methyl 4-[3-[N-[4-(hydroxymethyl)phenyl]-N'-[2-(4-sulfamoylphenyl)ethyl]carbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate.

What is the SMILES notation for 4-(2-aminoethyl)benzenesulfonamide;(4-aminophenyl)methanol;di(imidazol-1-yl)methanethione;4-[5-[4-(hydroxymethyl)phenyl]-4-sulfanylidenepentyl]benzenesulfonamide;(4-isothiocyanatophenyl)methanol;methyl 4-(3-bromo-2,5-dioxopyrrolidin-1-yl)benzoate;methyl 4-[3-[N-[4-(hydroxymethyl)phenyl]-N'-[2-(4-sulfamoylphenyl)ethyl]carbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate?

The canonical SMILES for 4-(2-aminoethyl)benzenesulfonamide;(4-aminophenyl)methanol;di(imidazol-1-yl)methanethione;4-[5-[4-(hydroxymethyl)phenyl]-4-sulfanylidenepentyl]benzenesulfonamide;(4-isothiocyanatophenyl)methanol;methyl 4-(3-bromo-2,5-dioxopyrrolidin-1-yl)benzoate;methyl 4-[3-[N-[4-(hydroxymethyl)phenyl]-N'-[2-(4-sulfamoylphenyl)ethyl]carbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate is COC(=O)c1ccc(N2C(=O)CC(Br)C2=O)cc1.COC(=O)c1ccc(N2C(=O)CC(S/C(=N/CCc3ccc(S(N)(=O)=O)cc3)Nc3ccc(CO)cc3)C2=O)cc1.NCCc1ccc(S(N)(=O)=O)cc1.NS(=O)(=O)c1ccc(CCCC(=S)Cc2ccc(CO)cc2)cc1.Nc1ccc(CO)cc1.OCc1ccc(N=C=S)cc1.S=C(n1ccnc1)n1ccnc1.

What is the InChIKey of 4-(2-aminoethyl)benzenesulfonamide;(4-aminophenyl)methanol;di(imidazol-1-yl)methanethione;4-[5-[4-(hydroxymethyl)phenyl]-4-sulfanylidenepentyl]benzenesulfonamide;(4-isothiocyanatophenyl)methanol;methyl 4-(3-bromo-2,5-dioxopyrrolidin-1-yl)benzoate;methyl 4-[3-[N-[4-(hydroxymethyl)phenyl]-N'-[2-(4-sulfamoylphenyl)ethyl]carbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate?

The InChIKey is GJQGYORMSYBLDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O7S2.C18H21NO3S2.C12H10BrNO4.C8H12N2O2S.C8H7NOS.C7H6N4S.C7H9NO/c1-39-27(36)20-6-10-22(11-7-20)32-25(34)16-24(26(32)35)40-28(31-21-8-2-19(17-33)3-9-21)30-15-14-18-4-12-23(13-5-18)41(29,37)38;19-24(21,22)18-10-8-14(9-11-18)2-1-3-17(23)12-15-4-6-16(13-20)7-5-15;1-18-12(17)7-2-4-8(5-3-7)14-10(15)6-9(13)11(14)16;9-6-5-7-1-3-8(4-2-7)13(10,11)12;10-5-7-1-3-8(4-2-7)9-6-11;12-7(10-3-1-8-5-10)11-4-2-9-6-11;8-7-3-1-6(5-9)2-4-7/h2-13,24,33H,14-17H2,1H3,(H,30,31)(H2,29,37,38);4-11,20H,1-3,12-13H2,(H2,19,21,22);2-5,9H,6H2,1H3;1-4H,5-6,9H2,(H2,10,11,12);1-4,10H,5H2;1-6H;1-4,9H,5,8H2.

What are the key properties of 4-(2-aminoethyl)benzenesulfonamide;(4-aminophenyl)methanol;di(imidazol-1-yl)methanethione;4-[5-[4-(hydroxymethyl)phenyl]-4-sulfanylidenepentyl]benzenesulfonamide;(4-isothiocyanatophenyl)methanol;methyl 4-(3-bromo-2,5-dioxopyrrolidin-1-yl)benzoate;methyl 4-[3-[N-[4-(hydroxymethyl)phenyl]-N'-[2-(4-sulfamoylphenyl)ethyl]carbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate?

4-(2-aminoethyl)benzenesulfonamide;(4-aminophenyl)methanol;di(imidazol-1-yl)methanethione;4-[5-[4-(hydroxymethyl)phenyl]-4-sulfanylidenepentyl]benzenesulfonamide;(4-isothiocyanatophenyl)methanol;methyl 4-(3-bromo-2,5-dioxopyrrolidin-1-yl)benzoate;methyl 4-[3-[N-[4-(hydroxymethyl)phenyl]-N'-[2-(4-sulfamoylphenyl)ethyl]carbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate has a molecular weight of 1939.16 g/mol, XLogP of 10.22, 25 rotatable bonds, 10 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-aminoethyl)benzenesulfonamide;(4-aminophenyl)methanol;di(imidazol-1-yl)methanethione;4-[5-[4-(hydroxymethyl)phenyl]-4-sulfanylidenepentyl]benzenesulfonamide;(4-isothiocyanatophenyl)methanol;methyl 4-(3-bromo-2,5-dioxopyrrolidin-1-yl)benzoate;methyl 4-[3-[N-[4-(hydroxymethyl)phenyl]-N'-[2-(4-sulfamoylphenyl)ethyl]carbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate is sourced from PubChem (CID 158276225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).