4-methylsulfonylbenzene-1,2-diamine;1-(sulfonylamino)dodecane;N,N,28-tridodecyl-15,33-dioxo-7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.024,32.026,31.034,38]tetraconta-1(36),2,4,6,8(13),9,11,16,18,20(37),21,23(38),24,26(31),27,29,34,39-octadecaene-10-sulfonamide

C91H124N8O8S3 — CID 161489754

IUPAC4-methylsulfonylbenzene-1,2-diamine;1-(sulfonylamino)dodecane;N,N,28-tridodecyl-15,33-dioxo-7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.024,32.026,31.034,38]tetraconta-1(36),2,4,6,8(13),9,11,16,18,20(37),21,23(38),24,26(31),27,29,34,39-octadecaene-10-sulfonamide
SMILESCCCCCCCCCCCCN=S(=O)=O.CCCCCCCCCCCCc1ccc2c(c1)nc1c3ccc4c5ccc6c(=O)n7c8ccc(S(=O)(=O)N(CCCCCCCCCCCC)CCCCCCCCCCCC)cc8nc7c7ccc(c8ccc(c(=O)n21)c3c48)c5c67.CS(=O)(=O)c1ccc(N)c(N)c1
InChIInChI=1S/C72H89N5O4S.C12H25NO2S.C7H10N2O2S/c1-4-7-10-13-16-19-22-25-28-31-34-51-35-45-63-61(49-51)73-69-57-41-37-53-56-40-44-60-68-58(42-38-54(66(56)68)55-39-43-59(67(57)65(53)55)71(78)76(63)69)70-74-62-50-52(36-46-64(62)77(70)72(60)79)82(80,81)75(47-32-29-26-23-20-17-14-11-8-5-2)48-33-30-27-24-21-18-15-12-9-6-3;1-2-3-4-5-6-7-8-9-10-11-12-13-16(14)15;1-12(10,11)5-2-3-6(8)7(9)4-5/h35-46,49-50H,4-34,47-48H2,1-3H3;2-12H2,1H3;2-4H,8-9H2,1H3
InChIKeyWFLJLUITAIOJFI-UHFFFAOYSA-N
MW1554.24 g/mol
LogP23.76
Rot. Bonds47

About 4-methylsulfonylbenzene-1,2-diamine;1-(sulfonylamino)dodecane;N,N,28-tridodecyl-15,33-dioxo-7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.024,32.026,31.034,38]tetraconta-1(36),2,4,6,8(13),9,11,16,18,20(37),21,23(38),24,26(31),27,29,34,39-octadecaene-10-sulfonamide

4-methylsulfonylbenzene-1,2-diamine;1-(sulfonylamino)dodecane;N,N,28-tridodecyl-15,33-dioxo-7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.024,32.026,31.034,38]tetraconta-1(36),2,4,6,8(13),9,11,16,18,20(37),21,23(38),24,26(31),27,29,34,39-octadecaene-10-sulfonamide (PubChem CID 161489754) has the molecular formula C91H124N8O8S3 and a molecular weight of 1554.24 g/mol. Its IUPAC name is 4-methylsulfonylbenzene-1,2-diamine;1-(sulfonylamino)dodecane;N,N,28-tridodecyl-15,33-dioxo-7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.024,32.026,31.034,38]tetraconta-1(36),2,4,6,8(13),9,11,16,18,20(37),21,23(38),24,26(31),27,29,34,39-octadecaene-10-sulfonamide.

Molecular Properties

Compound Name4-methylsulfonylbenzene-1,2-diamine;1-(sulfonylamino)dodecane;N,N,28-tridodecyl-15,33-dioxo-7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.024,32.026,31.034,38]tetraconta-1(36),2,4,6,8(13),9,11,16,18,20(37),21,23(38),24,26(31),27,29,34,39-octadecaene-10-sulfonamide
PubChem CID161489754
Molecular FormulaC91H124N8O8S3
Molecular Weight1554.24 g/mol
Exact Mass1552.87
IUPAC Name4-methylsulfonylbenzene-1,2-diamine;1-(sulfonylamino)dodecane;N,N,28-tridodecyl-15,33-dioxo-7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.024,32.026,31.034,38]tetraconta-1(36),2,4,6,8(13),9,11,16,18,20(37),21,23(38),24,26(31),27,29,34,39-octadecaene-10-sulfonamide
SMILESCCCCCCCCCCCCN=S(=O)=O.CCCCCCCCCCCCc1ccc2c(c1)nc1c3ccc4c5ccc6c(=O)n7c8ccc(S(=O)(=O)N(CCCCCCCCCCCC)CCCCCCCCCCCC)cc8nc7c7ccc(c8ccc(c(=O)n21)c3c48)c5c67.CS(=O)(=O)c1ccc(N)c(N)c1
InChIInChI=1S/C72H89N5O4S.C12H25NO2S.C7H10N2O2S/c1-4-7-10-13-16-19-22-25-28-31-34-51-35-45-63-61(49-51)73-69-57-41-37-53-56-40-44-60-68-58(42-38-54(66(56)68)55-39-43-59(67(57)65(53)55)71(78)76(63)69)70-74-62-50-52(36-46-64(62)77(70)72(60)79)82(80,81)75(47-32-29-26-23-20-17-14-11-8-5-2)48-33-30-27-24-21-18-15-12-9-6-3;1-2-3-4-5-6-7-8-9-10-11-12-13-16(14)15;1-12(10,11)5-2-3-6(8)7(9)4-5/h35-46,49-50H,4-34,47-48H2,1-3H3;2-12H2,1H3;2-4H,8-9H2,1H3
InChIKeyWFLJLUITAIOJFI-UHFFFAOYSA-N
XLogP23.76
TPSA238.80 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds47
Heavy Atoms110
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001554.24
LogP ≤ 523.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 4-methylsulfonylbenzene-1,2-diamine;1-(sulfonylamino)dodecane;N,N,28-tridodecyl-15,33-dioxo-7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.024,32.026,31.034,38]tetraconta-1(36),2,4,6,8(13),9,11,16,18,20(37),21,23(38),24,26(31),27,29,34,39-octadecaene-10-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-methylsulfonylbenzene-1,2-diamine;1-(sulfonylamino)dodecane;N,N,28-tridodecyl-15,33-dioxo-7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.024,32.026,31.034,38]tetraconta-1(36),2,4,6,8(13),9,11,16,18,20(37),21,23(38),24,26(31),27,29,34,39-octadecaene-10-sulfonamide?
The IUPAC name of 4-methylsulfonylbenzene-1,2-diamine;1-(sulfonylamino)dodecane;N,N,28-tridodecyl-15,33-dioxo-7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.024,32.026,31.034,38]tetraconta-1(36),2,4,6,8(13),9,11,16,18,20(37),21,23(38),24,26(31),27,29,34,39-octadecaene-10-sulfonamide (CID 161489754) is 4-methylsulfonylbenzene-1,2-diamine;1-(sulfonylamino)dodecane;N,N,28-tridodecyl-15,33-dioxo-7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.024,32.026,31.034,38]tetraconta-1(36),2,4,6,8(13),9,11,16,18,20(37),21,23(38),24,26(31),27,29,34,39-octadecaene-10-sulfonamide.
What is the SMILES notation for 4-methylsulfonylbenzene-1,2-diamine;1-(sulfonylamino)dodecane;N,N,28-tridodecyl-15,33-dioxo-7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.024,32.026,31.034,38]tetraconta-1(36),2,4,6,8(13),9,11,16,18,20(37),21,23(38),24,26(31),27,29,34,39-octadecaene-10-sulfonamide?
The canonical SMILES for 4-methylsulfonylbenzene-1,2-diamine;1-(sulfonylamino)dodecane;N,N,28-tridodecyl-15,33-dioxo-7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.024,32.026,31.034,38]tetraconta-1(36),2,4,6,8(13),9,11,16,18,20(37),21,23(38),24,26(31),27,29,34,39-octadecaene-10-sulfonamide is CCCCCCCCCCCCN=S(=O)=O.CCCCCCCCCCCCc1ccc2c(c1)nc1c3ccc4c5ccc6c(=O)n7c8ccc(S(=O)(=O)N(CCCCCCCCCCCC)CCCCCCCCCCCC)cc8nc7c7ccc(c8ccc(c(=O)n21)c3c48)c5c67.CS(=O)(=O)c1ccc(N)c(N)c1.
What is the InChIKey of 4-methylsulfonylbenzene-1,2-diamine;1-(sulfonylamino)dodecane;N,N,28-tridodecyl-15,33-dioxo-7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.024,32.026,31.034,38]tetraconta-1(36),2,4,6,8(13),9,11,16,18,20(37),21,23(38),24,26(31),27,29,34,39-octadecaene-10-sulfonamide?
The InChIKey is WFLJLUITAIOJFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H89N5O4S.C12H25NO2S.C7H10N2O2S/c1-4-7-10-13-16-19-22-25-28-31-34-51-35-45-63-61(49-51)73-69-57-41-37-53-56-40-44-60-68-58(42-38-54(66(56)68)55-39-43-59(67(57)65(53)55)71(78)76(63)69)70-74-62-50-52(36-46-64(62)77(70)72(60)79)82(80,81)75(47-32-29-26-23-20-17-14-11-8-5-2)48-33-30-27-24-21-18-15-12-9-6-3;1-2-3-4-5-6-7-8-9-10-11-12-13-16(14)15;1-12(10,11)5-2-3-6(8)7(9)4-5/h35-46,49-50H,4-34,47-48H2,1-3H3;2-12H2,1H3;2-4H,8-9H2,1H3.
What are the key properties of 4-methylsulfonylbenzene-1,2-diamine;1-(sulfonylamino)dodecane;N,N,28-tridodecyl-15,33-dioxo-7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.024,32.026,31.034,38]tetraconta-1(36),2,4,6,8(13),9,11,16,18,20(37),21,23(38),24,26(31),27,29,34,39-octadecaene-10-sulfonamide?
4-methylsulfonylbenzene-1,2-diamine;1-(sulfonylamino)dodecane;N,N,28-tridodecyl-15,33-dioxo-7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.024,32.026,31.034,38]tetraconta-1(36),2,4,6,8(13),9,11,16,18,20(37),21,23(38),24,26(31),27,29,34,39-octadecaene-10-sulfonamide has a molecular weight of 1554.24 g/mol, XLogP of 23.76, 47 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfonylbenzene-1,2-diamine;1-(sulfonylamino)dodecane;N,N,28-tridodecyl-15,33-dioxo-7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.024,32.026,31.034,38]tetraconta-1(36),2,4,6,8(13),9,11,16,18,20(37),21,23(38),24,26(31),27,29,34,39-octadecaene-10-sulfonamide is sourced from PubChem (CID 161489754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).