3-[5-[(2-iodoacetyl)amino]pentylsulfamoyl]-4-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzenesulfonic acid

C38H44IN4O7S2+ — CID 20584263

About 3-[5-[(2-iodoacetyl)amino]pentylsulfamoyl]-4-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzenesulfonic acid

3-[5-[(2-iodoacetyl)amino]pentylsulfamoyl]-4-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzenesulfonic acid (PubChem CID 20584263) has the molecular formula C38H44IN4O7S2+ and a molecular weight of 859.83 g/mol. Its IUPAC name is 3-[5-[(2-iodoacetyl)amino]pentylsulfamoyl]-4-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzenesulfonic acid.

Molecular Properties

• Compound Name: 3-[5-[(2-iodoacetyl)amino]pentylsulfamoyl]-4-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzenesulfonic acid
• PubChem CID: 20584263
• Molecular Formula: C38H44IN4O7S2+
• Molecular Weight: 859.83 g/mol
• Exact Mass: 859.17
• IUPAC Name: 3-[5-[(2-iodoacetyl)amino]pentylsulfamoyl]-4-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzenesulfonic acid
• SMILES: O=C(CI)NCCCCCNS(=O)(=O)c1cc(S(=O)(=O)O)ccc1C1=c2cc3c4c(c2Oc2c1cc1c5c2CCCN5CCC1)CCC[N+]=4CCC3
• InChI: InChI=1S/C38H43IN4O7S2/c39-23-33(44)40-14-2-1-3-15-41-51(45,46)32-22-26(52(47,48)49)12-13-27(32)34-30-20-24-8-4-16-42-18-6-10-28(35(24)42)37(30)50-38-29-11-7-19-43-17-5-9-25(36(29)43)21-31(34)38/h12-13,20-22,41H,1-11,14-19,23H2,(H-,40,44,47,48,49)/p+1
• InChIKey: YBBRWGHZNZVMNJ-UHFFFAOYSA-O
• XLogP: 3.37
• TPSA: 145.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	859.83
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(2-iodoacetyl)amino]pentylsulfamoyl]-4-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzenesulfonic acid?

The IUPAC name of 3-[5-[(2-iodoacetyl)amino]pentylsulfamoyl]-4-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzenesulfonic acid (CID 20584263) is 3-[5-[(2-iodoacetyl)amino]pentylsulfamoyl]-4-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzenesulfonic acid.

What is the SMILES notation for 3-[5-[(2-iodoacetyl)amino]pentylsulfamoyl]-4-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzenesulfonic acid?

The canonical SMILES for 3-[5-[(2-iodoacetyl)amino]pentylsulfamoyl]-4-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzenesulfonic acid is O=C(CI)NCCCCCNS(=O)(=O)c1cc(S(=O)(=O)O)ccc1C1=c2cc3c4c(c2Oc2c1cc1c5c2CCCN5CCC1)CCC[N+]=4CCC3.

What is the InChIKey of 3-[5-[(2-iodoacetyl)amino]pentylsulfamoyl]-4-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzenesulfonic acid?

The InChIKey is YBBRWGHZNZVMNJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C38H43IN4O7S2/c39-23-33(44)40-14-2-1-3-15-41-51(45,46)32-22-26(52(47,48)49)12-13-27(32)34-30-20-24-8-4-16-42-18-6-10-28(35(24)42)37(30)50-38-29-11-7-19-43-17-5-9-25(36(29)43)21-31(34)38/h12-13,20-22,41H,1-11,14-19,23H2,(H-,40,44,47,48,49)/p+1.

What are the key properties of 3-[5-[(2-iodoacetyl)amino]pentylsulfamoyl]-4-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzenesulfonic acid?

3-[5-[(2-iodoacetyl)amino]pentylsulfamoyl]-4-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzenesulfonic acid has a molecular weight of 859.83 g/mol, XLogP of 3.37, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[(2-iodoacetyl)amino]pentylsulfamoyl]-4-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzenesulfonic acid is sourced from PubChem (CID 20584263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).