N-propan-2-yl-4-[6,8,17,19-tetraoxo-18-[4-(propan-2-ylsulfamoyl)phenyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl]benzenesulfonamide

C42H32N4O8S2 — CID 134402502

IUPACN-propan-2-yl-4-[6,8,17,19-tetraoxo-18-[4-(propan-2-ylsulfamoyl)phenyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl]benzenesulfonamide
SMILESCC(C)NS(=O)(=O)c1ccc(N2C(=O)c3ccc4c5ccc6c7c(ccc(c8ccc(c3c48)C2=O)c75)C(=O)N(c2ccc(S(=O)(=O)NC(C)C)cc2)C6=O)cc1
InChIInChI=1S/C42H32N4O8S2/c1-21(2)43-55(51,52)25-9-5-23(6-10-25)45-39(47)31-17-13-27-29-15-19-33-38-34(20-16-30(36(29)38)28-14-18-32(40(45)48)37(31)35(27)28)42(50)46(41(33)49)24-7-11-26(12-8-24)56(53,54)44-22(3)4/h5-22,43-44H,1-4H3
InChIKeyZGFAFGYIILXMBD-UHFFFAOYSA-N
MW784.87 g/mol
LogP6.71
Rot. Bonds8

About N-propan-2-yl-4-[6,8,17,19-tetraoxo-18-[4-(propan-2-ylsulfamoyl)phenyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl]benzenesulfonamide

N-propan-2-yl-4-[6,8,17,19-tetraoxo-18-[4-(propan-2-ylsulfamoyl)phenyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl]benzenesulfonamide (PubChem CID 134402502) has the molecular formula C42H32N4O8S2 and a molecular weight of 784.87 g/mol. Its IUPAC name is N-propan-2-yl-4-[6,8,17,19-tetraoxo-18-[4-(propan-2-ylsulfamoyl)phenyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl]benzenesulfonamide.

Molecular Properties

Compound NameN-propan-2-yl-4-[6,8,17,19-tetraoxo-18-[4-(propan-2-ylsulfamoyl)phenyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl]benzenesulfonamide
PubChem CID134402502
Molecular FormulaC42H32N4O8S2
Molecular Weight784.87 g/mol
Exact Mass784.17
IUPAC NameN-propan-2-yl-4-[6,8,17,19-tetraoxo-18-[4-(propan-2-ylsulfamoyl)phenyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl]benzenesulfonamide
SMILESCC(C)NS(=O)(=O)c1ccc(N2C(=O)c3ccc4c5ccc6c7c(ccc(c8ccc(c3c48)C2=O)c75)C(=O)N(c2ccc(S(=O)(=O)NC(C)C)cc2)C6=O)cc1
InChIInChI=1S/C42H32N4O8S2/c1-21(2)43-55(51,52)25-9-5-23(6-10-25)45-39(47)31-17-13-27-29-15-19-33-38-34(20-16-30(36(29)38)28-14-18-32(40(45)48)37(31)35(27)28)42(50)46(41(33)49)24-7-11-26(12-8-24)56(53,54)44-22(3)4/h5-22,43-44H,1-4H3
InChIKeyZGFAFGYIILXMBD-UHFFFAOYSA-N
XLogP6.71
TPSA167.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500784.87
LogP ≤ 56.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze N-propan-2-yl-4-[6,8,17,19-tetraoxo-18-[4-(propan-2-ylsulfamoyl)phenyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl]benzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-propan-2-yl-4-[6,8,17,19-tetraoxo-18-[4-(propan-2-ylsulfamoyl)phenyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl]benzenesulfonamide?
The IUPAC name of N-propan-2-yl-4-[6,8,17,19-tetraoxo-18-[4-(propan-2-ylsulfamoyl)phenyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl]benzenesulfonamide (CID 134402502) is N-propan-2-yl-4-[6,8,17,19-tetraoxo-18-[4-(propan-2-ylsulfamoyl)phenyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl]benzenesulfonamide.
What is the SMILES notation for N-propan-2-yl-4-[6,8,17,19-tetraoxo-18-[4-(propan-2-ylsulfamoyl)phenyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl]benzenesulfonamide?
The canonical SMILES for N-propan-2-yl-4-[6,8,17,19-tetraoxo-18-[4-(propan-2-ylsulfamoyl)phenyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl]benzenesulfonamide is CC(C)NS(=O)(=O)c1ccc(N2C(=O)c3ccc4c5ccc6c7c(ccc(c8ccc(c3c48)C2=O)c75)C(=O)N(c2ccc(S(=O)(=O)NC(C)C)cc2)C6=O)cc1.
What is the InChIKey of N-propan-2-yl-4-[6,8,17,19-tetraoxo-18-[4-(propan-2-ylsulfamoyl)phenyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl]benzenesulfonamide?
The InChIKey is ZGFAFGYIILXMBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H32N4O8S2/c1-21(2)43-55(51,52)25-9-5-23(6-10-25)45-39(47)31-17-13-27-29-15-19-33-38-34(20-16-30(36(29)38)28-14-18-32(40(45)48)37(31)35(27)28)42(50)46(41(33)49)24-7-11-26(12-8-24)56(53,54)44-22(3)4/h5-22,43-44H,1-4H3.
What are the key properties of N-propan-2-yl-4-[6,8,17,19-tetraoxo-18-[4-(propan-2-ylsulfamoyl)phenyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl]benzenesulfonamide?
N-propan-2-yl-4-[6,8,17,19-tetraoxo-18-[4-(propan-2-ylsulfamoyl)phenyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl]benzenesulfonamide has a molecular weight of 784.87 g/mol, XLogP of 6.71, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-propan-2-yl-4-[6,8,17,19-tetraoxo-18-[4-(propan-2-ylsulfamoyl)phenyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl]benzenesulfonamide is sourced from PubChem (CID 134402502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).