N-[4-[[(1S,15R,20S)-5,7-dioxa-13,19-diazapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9-trien-19-yl]sulfonyl]butyl]methanesulfonamide

C22H33N3O6S2 — CID 67881620

IUPACN-[4-[[(1S,15R,20S)-5,7-dioxa-13,19-diazapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9-trien-19-yl]sulfonyl]butyl]methanesulfonamide
SMILESCS(=O)(=O)NCCCCS(=O)(=O)N1CCC[C@@H]2CN3CCc4cc5c(cc4[C@@H]3C[C@@H]21)OCO5
InChIInChI=1S/C22H33N3O6S2/c1-32(26,27)23-7-2-3-10-33(28,29)25-8-4-5-17-14-24-9-6-16-11-21-22(31-15-30-21)12-18(16)20(24)13-19(17)25/h11-12,17,19-20,23H,2-10,13-15H2,1H3/t17-,19+,20+/m1/s1
InChIKeyGGHQYXNHZNCBIJ-HOJAQTOUSA-N
MW499.66 g/mol
LogP1.46
Rot. Bonds7

About N-[4-[[(1S,15R,20S)-5,7-dioxa-13,19-diazapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9-trien-19-yl]sulfonyl]butyl]methanesulfonamide

N-[4-[[(1S,15R,20S)-5,7-dioxa-13,19-diazapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9-trien-19-yl]sulfonyl]butyl]methanesulfonamide (PubChem CID 67881620) has the molecular formula C22H33N3O6S2 and a molecular weight of 499.66 g/mol. Its IUPAC name is N-[4-[[(1S,15R,20S)-5,7-dioxa-13,19-diazapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9-trien-19-yl]sulfonyl]butyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[[(1S,15R,20S)-5,7-dioxa-13,19-diazapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9-trien-19-yl]sulfonyl]butyl]methanesulfonamide
PubChem CID67881620
Molecular FormulaC22H33N3O6S2
Molecular Weight499.66 g/mol
Exact Mass499.18
IUPAC NameN-[4-[[(1S,15R,20S)-5,7-dioxa-13,19-diazapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9-trien-19-yl]sulfonyl]butyl]methanesulfonamide
SMILESCS(=O)(=O)NCCCCS(=O)(=O)N1CCC[C@@H]2CN3CCc4cc5c(cc4[C@@H]3C[C@@H]21)OCO5
InChIInChI=1S/C22H33N3O6S2/c1-32(26,27)23-7-2-3-10-33(28,29)25-8-4-5-17-14-24-9-6-16-11-21-22(31-15-30-21)12-18(16)20(24)13-19(17)25/h11-12,17,19-20,23H,2-10,13-15H2,1H3/t17-,19+,20+/m1/s1
InChIKeyGGHQYXNHZNCBIJ-HOJAQTOUSA-N
XLogP1.46
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.66
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[4-[[(1S,15R,20S)-5,7-dioxa-13,19-diazapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9-trien-19-yl]sulfonyl]butyl]methanesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[(1S,15R,20S)-5,7-dioxa-13,19-diazapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9-trien-19-yl]sulfonyl]butyl]methanesulfonamide?
The IUPAC name of N-[4-[[(1S,15R,20S)-5,7-dioxa-13,19-diazapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9-trien-19-yl]sulfonyl]butyl]methanesulfonamide (CID 67881620) is N-[4-[[(1S,15R,20S)-5,7-dioxa-13,19-diazapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9-trien-19-yl]sulfonyl]butyl]methanesulfonamide.
What is the SMILES notation for N-[4-[[(1S,15R,20S)-5,7-dioxa-13,19-diazapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9-trien-19-yl]sulfonyl]butyl]methanesulfonamide?
The canonical SMILES for N-[4-[[(1S,15R,20S)-5,7-dioxa-13,19-diazapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9-trien-19-yl]sulfonyl]butyl]methanesulfonamide is CS(=O)(=O)NCCCCS(=O)(=O)N1CCC[C@@H]2CN3CCc4cc5c(cc4[C@@H]3C[C@@H]21)OCO5.
What is the InChIKey of N-[4-[[(1S,15R,20S)-5,7-dioxa-13,19-diazapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9-trien-19-yl]sulfonyl]butyl]methanesulfonamide?
The InChIKey is GGHQYXNHZNCBIJ-HOJAQTOUSA-N. The full InChI is InChI=1S/C22H33N3O6S2/c1-32(26,27)23-7-2-3-10-33(28,29)25-8-4-5-17-14-24-9-6-16-11-21-22(31-15-30-21)12-18(16)20(24)13-19(17)25/h11-12,17,19-20,23H,2-10,13-15H2,1H3/t17-,19+,20+/m1/s1.
What are the key properties of N-[4-[[(1S,15R,20S)-5,7-dioxa-13,19-diazapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9-trien-19-yl]sulfonyl]butyl]methanesulfonamide?
N-[4-[[(1S,15R,20S)-5,7-dioxa-13,19-diazapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9-trien-19-yl]sulfonyl]butyl]methanesulfonamide has a molecular weight of 499.66 g/mol, XLogP of 1.46, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[(1S,15R,20S)-5,7-dioxa-13,19-diazapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9-trien-19-yl]sulfonyl]butyl]methanesulfonamide is sourced from PubChem (CID 67881620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).