4-amino-N,N-didodecylbenzenesulfonamide;4-[18-[4-(didodecylsulfamoyl)phenyl]-6,8,17,19-tetraoxo-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]-N,N-didodecylbenzenesulfonamide

C114H172N6O10S3 — CID 158463773

IUPAC4-amino-N,N-didodecylbenzenesulfonamide;4-[18-[4-(didodecylsulfamoyl)phenyl]-6,8,17,19-tetraoxo-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]-N,N-didodecylbenzenesulfonamide
SMILESCCCCCCCCCCCCN(CCCCCCCCCCCC)S(=O)(=O)c1ccc(N)cc1.CCCCCCCCCCCCN(CCCCCCCCCCCC)S(=O)(=O)c1ccc(N2C(=O)c3ccc4c5ccc6c7c(ccc(c8ccc(c3c48)C2=O)c75)C(=O)N(c2ccc(S(=O)(=O)N(CCCCCCCCCCCC)CCCCCCCCCCCC)cc2)C6=O)cc1
InChIInChI=1S/C84H116N4O8S2.C30H56N2O2S/c1-5-9-13-17-21-25-29-33-37-41-61-85(62-42-38-34-30-26-22-18-14-10-6-2)97(93,94)67-49-45-65(46-50-67)87-81(89)73-57-53-69-71-55-59-75-80-76(60-56-72(78(71)80)70-54-58-74(82(87)90)79(73)77(69)70)84(92)88(83(75)91)66-47-51-68(52-48-66)98(95,96)86(63-43-39-35-31-27-23-19-15-11-7-3)64-44-40-36-32-28-24-20-16-12-8-4;1-3-5-7-9-11-13-15-17-19-21-27-32(35(33,34)30-25-23-29(31)24-26-30)28-22-20-18-16-14-12-10-8-6-4-2/h45-60H,5-44,61-64H2,1-4H3;23-26H,3-22,27-28,31H2,1-2H3
InChIKeyHFMPEVKQLHVIDV-UHFFFAOYSA-N
MW1882.86 g/mol
LogP32.10
Rot. Bonds74

About 4-amino-N,N-didodecylbenzenesulfonamide;4-[18-[4-(didodecylsulfamoyl)phenyl]-6,8,17,19-tetraoxo-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]-N,N-didodecylbenzenesulfonamide

4-amino-N,N-didodecylbenzenesulfonamide;4-[18-[4-(didodecylsulfamoyl)phenyl]-6,8,17,19-tetraoxo-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]-N,N-didodecylbenzenesulfonamide (PubChem CID 158463773) has the molecular formula C114H172N6O10S3 and a molecular weight of 1882.86 g/mol. Its IUPAC name is 4-amino-N,N-didodecylbenzenesulfonamide;4-[18-[4-(didodecylsulfamoyl)phenyl]-6,8,17,19-tetraoxo-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]-N,N-didodecylbenzenesulfonamide.

Molecular Properties

Compound Name4-amino-N,N-didodecylbenzenesulfonamide;4-[18-[4-(didodecylsulfamoyl)phenyl]-6,8,17,19-tetraoxo-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]-N,N-didodecylbenzenesulfonamide
PubChem CID158463773
Molecular FormulaC114H172N6O10S3
Molecular Weight1882.86 g/mol
Exact Mass1881.23
IUPAC Name4-amino-N,N-didodecylbenzenesulfonamide;4-[18-[4-(didodecylsulfamoyl)phenyl]-6,8,17,19-tetraoxo-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]-N,N-didodecylbenzenesulfonamide
SMILESCCCCCCCCCCCCN(CCCCCCCCCCCC)S(=O)(=O)c1ccc(N)cc1.CCCCCCCCCCCCN(CCCCCCCCCCCC)S(=O)(=O)c1ccc(N2C(=O)c3ccc4c5ccc6c7c(ccc(c8ccc(c3c48)C2=O)c75)C(=O)N(c2ccc(S(=O)(=O)N(CCCCCCCCCCCC)CCCCCCCCCCCC)cc2)C6=O)cc1
InChIInChI=1S/C84H116N4O8S2.C30H56N2O2S/c1-5-9-13-17-21-25-29-33-37-41-61-85(62-42-38-34-30-26-22-18-14-10-6-2)97(93,94)67-49-45-65(46-50-67)87-81(89)73-57-53-69-71-55-59-75-80-76(60-56-72(78(71)80)70-54-58-74(82(87)90)79(73)77(69)70)84(92)88(83(75)91)66-47-51-68(52-48-66)98(95,96)86(63-43-39-35-31-27-23-19-15-11-7-3)64-44-40-36-32-28-24-20-16-12-8-4;1-3-5-7-9-11-13-15-17-19-21-27-32(35(33,34)30-25-23-29(31)24-26-30)28-22-20-18-16-14-12-10-8-6-4-2/h45-60H,5-44,61-64H2,1-4H3;23-26H,3-22,27-28,31H2,1-2H3
InChIKeyHFMPEVKQLHVIDV-UHFFFAOYSA-N
XLogP32.10
TPSA212.92 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds74
Heavy Atoms133
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001882.86
LogP ≤ 532.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'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 4-amino-N,N-didodecylbenzenesulfonamide;4-[18-[4-(didodecylsulfamoyl)phenyl]-6,8,17,19-tetraoxo-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]-N,N-didodecylbenzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-amino-N,N-didodecylbenzenesulfonamide;4-[18-[4-(didodecylsulfamoyl)phenyl]-6,8,17,19-tetraoxo-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]-N,N-didodecylbenzenesulfonamide?
The IUPAC name of 4-amino-N,N-didodecylbenzenesulfonamide;4-[18-[4-(didodecylsulfamoyl)phenyl]-6,8,17,19-tetraoxo-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]-N,N-didodecylbenzenesulfonamide (CID 158463773) is 4-amino-N,N-didodecylbenzenesulfonamide;4-[18-[4-(didodecylsulfamoyl)phenyl]-6,8,17,19-tetraoxo-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]-N,N-didodecylbenzenesulfonamide.
What is the SMILES notation for 4-amino-N,N-didodecylbenzenesulfonamide;4-[18-[4-(didodecylsulfamoyl)phenyl]-6,8,17,19-tetraoxo-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]-N,N-didodecylbenzenesulfonamide?
The canonical SMILES for 4-amino-N,N-didodecylbenzenesulfonamide;4-[18-[4-(didodecylsulfamoyl)phenyl]-6,8,17,19-tetraoxo-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]-N,N-didodecylbenzenesulfonamide is CCCCCCCCCCCCN(CCCCCCCCCCCC)S(=O)(=O)c1ccc(N)cc1.CCCCCCCCCCCCN(CCCCCCCCCCCC)S(=O)(=O)c1ccc(N2C(=O)c3ccc4c5ccc6c7c(ccc(c8ccc(c3c48)C2=O)c75)C(=O)N(c2ccc(S(=O)(=O)N(CCCCCCCCCCCC)CCCCCCCCCCCC)cc2)C6=O)cc1.
What is the InChIKey of 4-amino-N,N-didodecylbenzenesulfonamide;4-[18-[4-(didodecylsulfamoyl)phenyl]-6,8,17,19-tetraoxo-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]-N,N-didodecylbenzenesulfonamide?
The InChIKey is HFMPEVKQLHVIDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C84H116N4O8S2.C30H56N2O2S/c1-5-9-13-17-21-25-29-33-37-41-61-85(62-42-38-34-30-26-22-18-14-10-6-2)97(93,94)67-49-45-65(46-50-67)87-81(89)73-57-53-69-71-55-59-75-80-76(60-56-72(78(71)80)70-54-58-74(82(87)90)79(73)77(69)70)84(92)88(83(75)91)66-47-51-68(52-48-66)98(95,96)86(63-43-39-35-31-27-23-19-15-11-7-3)64-44-40-36-32-28-24-20-16-12-8-4;1-3-5-7-9-11-13-15-17-19-21-27-32(35(33,34)30-25-23-29(31)24-26-30)28-22-20-18-16-14-12-10-8-6-4-2/h45-60H,5-44,61-64H2,1-4H3;23-26H,3-22,27-28,31H2,1-2H3.
What are the key properties of 4-amino-N,N-didodecylbenzenesulfonamide;4-[18-[4-(didodecylsulfamoyl)phenyl]-6,8,17,19-tetraoxo-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]-N,N-didodecylbenzenesulfonamide?
4-amino-N,N-didodecylbenzenesulfonamide;4-[18-[4-(didodecylsulfamoyl)phenyl]-6,8,17,19-tetraoxo-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]-N,N-didodecylbenzenesulfonamide has a molecular weight of 1882.86 g/mol, XLogP of 32.10, 74 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N,N-didodecylbenzenesulfonamide;4-[18-[4-(didodecylsulfamoyl)phenyl]-6,8,17,19-tetraoxo-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]-N,N-didodecylbenzenesulfonamide is sourced from PubChem (CID 158463773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).