3-[[(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]-2-methylbutan-1-amine

C22H33N3O4S — CID 67881540

IUPAC3-[[(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]-2-methylbutan-1-amine
SMILESCC(CN)C(C)S(=O)(=O)N1CCC[C@@H]2CN3CCc4cc5c(cc4[C@@H]3C[C@@H]21)OCO5
InChIInChI=1S/C22H33N3O4S/c1-14(11-23)15(2)30(26,27)25-6-3-4-17-12-24-7-5-16-8-21-22(29-13-28-21)9-18(16)20(24)10-19(17)25/h8-9,14-15,17,19-20H,3-7,10-13,23H2,1-2H3/t14?,15?,17-,19+,20+/m1/s1
InChIKeyDGIBGTRXLUEIDF-OKOCUHFMSA-N
MW435.59 g/mol
LogP2.11
Rot. Bonds4

About 3-[[(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]-2-methylbutan-1-amine

3-[[(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]-2-methylbutan-1-amine (PubChem CID 67881540) has the molecular formula C22H33N3O4S and a molecular weight of 435.59 g/mol. Its IUPAC name is 3-[[(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]-2-methylbutan-1-amine.

Molecular Properties

Compound Name3-[[(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]-2-methylbutan-1-amine
PubChem CID67881540
Molecular FormulaC22H33N3O4S
Molecular Weight435.59 g/mol
Exact Mass435.22
IUPAC Name3-[[(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]-2-methylbutan-1-amine
SMILESCC(CN)C(C)S(=O)(=O)N1CCC[C@@H]2CN3CCc4cc5c(cc4[C@@H]3C[C@@H]21)OCO5
InChIInChI=1S/C22H33N3O4S/c1-14(11-23)15(2)30(26,27)25-6-3-4-17-12-24-7-5-16-8-21-22(29-13-28-21)9-18(16)20(24)10-19(17)25/h8-9,14-15,17,19-20H,3-7,10-13,23H2,1-2H3/t14?,15?,17-,19+,20+/m1/s1
InChIKeyDGIBGTRXLUEIDF-OKOCUHFMSA-N
XLogP2.11
TPSA85.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.59
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[[(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]-2-methylbutan-1-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[(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]-2-methylbutan-1-amine?
The IUPAC name of 3-[[(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]-2-methylbutan-1-amine (CID 67881540) is 3-[[(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]-2-methylbutan-1-amine.
What is the SMILES notation for 3-[[(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]-2-methylbutan-1-amine?
The canonical SMILES for 3-[[(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]-2-methylbutan-1-amine is CC(CN)C(C)S(=O)(=O)N1CCC[C@@H]2CN3CCc4cc5c(cc4[C@@H]3C[C@@H]21)OCO5.
What is the InChIKey of 3-[[(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]-2-methylbutan-1-amine?
The InChIKey is DGIBGTRXLUEIDF-OKOCUHFMSA-N. The full InChI is InChI=1S/C22H33N3O4S/c1-14(11-23)15(2)30(26,27)25-6-3-4-17-12-24-7-5-16-8-21-22(29-13-28-21)9-18(16)20(24)10-19(17)25/h8-9,14-15,17,19-20H,3-7,10-13,23H2,1-2H3/t14?,15?,17-,19+,20+/m1/s1.
What are the key properties of 3-[[(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]-2-methylbutan-1-amine?
3-[[(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]-2-methylbutan-1-amine has a molecular weight of 435.59 g/mol, XLogP of 2.11, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(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]-2-methylbutan-1-amine is sourced from PubChem (CID 67881540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).