2-hydroxy-N-[(22Z)-26-(trifluoromethyl)-20,25,33-trioxa-1,9,10,15,17,32-hexazahexacyclo[24.2.2.18,11.112,16.117,21.02,7]tritriaconta-2(7),3,5,8,10,12(32),13,15,22-nonaen-4-yl]ethanesulfonamide

C27H30F3N7O6S — CID 177036263

IUPAC2-hydroxy-N-[(22Z)-26-(trifluoromethyl)-20,25,33-trioxa-1,9,10,15,17,32-hexazahexacyclo[24.2.2.18,11.112,16.117,21.02,7]tritriaconta-2(7),3,5,8,10,12(32),13,15,22-nonaen-4-yl]ethanesulfonamide
SMILESO=S(=O)(CCO)Nc1ccc2c(c1)N1CCC(C(F)(F)F)(CC1)OC/C=C\C1CN(CCO1)c1nccc(n1)-c1nnc-2o1
InChIInChI=1S/C27H30F3N7O6S/c28-27(29,30)26-6-9-36(10-7-26)22-16-18(35-44(39,40)15-12-38)3-4-20(22)23-33-34-24(43-23)21-5-8-31-25(32-21)37-11-14-41-19(17-37)2-1-13-42-26/h1-5,8,16,19,35,38H,6-7,9-15,17H2/b2-1-
InChIKeyBQQBCLBFVUSSPG-UPHRSURJSA-N
MW637.64 g/mol
LogP2.62
Rot. Bonds4

About 2-hydroxy-N-[(22Z)-26-(trifluoromethyl)-20,25,33-trioxa-1,9,10,15,17,32-hexazahexacyclo[24.2.2.18,11.112,16.117,21.02,7]tritriaconta-2(7),3,5,8,10,12(32),13,15,22-nonaen-4-yl]ethanesulfonamide

2-hydroxy-N-[(22Z)-26-(trifluoromethyl)-20,25,33-trioxa-1,9,10,15,17,32-hexazahexacyclo[24.2.2.18,11.112,16.117,21.02,7]tritriaconta-2(7),3,5,8,10,12(32),13,15,22-nonaen-4-yl]ethanesulfonamide (PubChem CID 177036263) has the molecular formula C27H30F3N7O6S and a molecular weight of 637.64 g/mol. Its IUPAC name is 2-hydroxy-N-[(22Z)-26-(trifluoromethyl)-20,25,33-trioxa-1,9,10,15,17,32-hexazahexacyclo[24.2.2.18,11.112,16.117,21.02,7]tritriaconta-2(7),3,5,8,10,12(32),13,15,22-nonaen-4-yl]ethanesulfonamide.

Molecular Properties

Compound Name2-hydroxy-N-[(22Z)-26-(trifluoromethyl)-20,25,33-trioxa-1,9,10,15,17,32-hexazahexacyclo[24.2.2.18,11.112,16.117,21.02,7]tritriaconta-2(7),3,5,8,10,12(32),13,15,22-nonaen-4-yl]ethanesulfonamide
PubChem CID177036263
Molecular FormulaC27H30F3N7O6S
Molecular Weight637.64 g/mol
Exact Mass637.19
IUPAC Name2-hydroxy-N-[(22Z)-26-(trifluoromethyl)-20,25,33-trioxa-1,9,10,15,17,32-hexazahexacyclo[24.2.2.18,11.112,16.117,21.02,7]tritriaconta-2(7),3,5,8,10,12(32),13,15,22-nonaen-4-yl]ethanesulfonamide
SMILESO=S(=O)(CCO)Nc1ccc2c(c1)N1CCC(C(F)(F)F)(CC1)OC/C=C\C1CN(CCO1)c1nccc(n1)-c1nnc-2o1
InChIInChI=1S/C27H30F3N7O6S/c28-27(29,30)26-6-9-36(10-7-26)22-16-18(35-44(39,40)15-12-38)3-4-20(22)23-33-34-24(43-23)21-5-8-31-25(32-21)37-11-14-41-19(17-37)2-1-13-42-26/h1-5,8,16,19,35,38H,6-7,9-15,17H2/b2-1-
InChIKeyBQQBCLBFVUSSPG-UPHRSURJSA-N
XLogP2.62
TPSA156.04 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.64
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 2-hydroxy-N-[(22Z)-26-(trifluoromethyl)-20,25,33-trioxa-1,9,10,15,17,32-hexazahexacyclo[24.2.2.18,11.112,16.117,21.02,7]tritriaconta-2(7),3,5,8,10,12(32),13,15,22-nonaen-4-yl]ethanesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-N-[(22Z)-26-(trifluoromethyl)-20,25,33-trioxa-1,9,10,15,17,32-hexazahexacyclo[24.2.2.18,11.112,16.117,21.02,7]tritriaconta-2(7),3,5,8,10,12(32),13,15,22-nonaen-4-yl]ethanesulfonamide?
The IUPAC name of 2-hydroxy-N-[(22Z)-26-(trifluoromethyl)-20,25,33-trioxa-1,9,10,15,17,32-hexazahexacyclo[24.2.2.18,11.112,16.117,21.02,7]tritriaconta-2(7),3,5,8,10,12(32),13,15,22-nonaen-4-yl]ethanesulfonamide (CID 177036263) is 2-hydroxy-N-[(22Z)-26-(trifluoromethyl)-20,25,33-trioxa-1,9,10,15,17,32-hexazahexacyclo[24.2.2.18,11.112,16.117,21.02,7]tritriaconta-2(7),3,5,8,10,12(32),13,15,22-nonaen-4-yl]ethanesulfonamide.
What is the SMILES notation for 2-hydroxy-N-[(22Z)-26-(trifluoromethyl)-20,25,33-trioxa-1,9,10,15,17,32-hexazahexacyclo[24.2.2.18,11.112,16.117,21.02,7]tritriaconta-2(7),3,5,8,10,12(32),13,15,22-nonaen-4-yl]ethanesulfonamide?
The canonical SMILES for 2-hydroxy-N-[(22Z)-26-(trifluoromethyl)-20,25,33-trioxa-1,9,10,15,17,32-hexazahexacyclo[24.2.2.18,11.112,16.117,21.02,7]tritriaconta-2(7),3,5,8,10,12(32),13,15,22-nonaen-4-yl]ethanesulfonamide is O=S(=O)(CCO)Nc1ccc2c(c1)N1CCC(C(F)(F)F)(CC1)OC/C=C\C1CN(CCO1)c1nccc(n1)-c1nnc-2o1.
What is the InChIKey of 2-hydroxy-N-[(22Z)-26-(trifluoromethyl)-20,25,33-trioxa-1,9,10,15,17,32-hexazahexacyclo[24.2.2.18,11.112,16.117,21.02,7]tritriaconta-2(7),3,5,8,10,12(32),13,15,22-nonaen-4-yl]ethanesulfonamide?
The InChIKey is BQQBCLBFVUSSPG-UPHRSURJSA-N. The full InChI is InChI=1S/C27H30F3N7O6S/c28-27(29,30)26-6-9-36(10-7-26)22-16-18(35-44(39,40)15-12-38)3-4-20(22)23-33-34-24(43-23)21-5-8-31-25(32-21)37-11-14-41-19(17-37)2-1-13-42-26/h1-5,8,16,19,35,38H,6-7,9-15,17H2/b2-1-.
What are the key properties of 2-hydroxy-N-[(22Z)-26-(trifluoromethyl)-20,25,33-trioxa-1,9,10,15,17,32-hexazahexacyclo[24.2.2.18,11.112,16.117,21.02,7]tritriaconta-2(7),3,5,8,10,12(32),13,15,22-nonaen-4-yl]ethanesulfonamide?
2-hydroxy-N-[(22Z)-26-(trifluoromethyl)-20,25,33-trioxa-1,9,10,15,17,32-hexazahexacyclo[24.2.2.18,11.112,16.117,21.02,7]tritriaconta-2(7),3,5,8,10,12(32),13,15,22-nonaen-4-yl]ethanesulfonamide has a molecular weight of 637.64 g/mol, XLogP of 2.62, 4 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-N-[(22Z)-26-(trifluoromethyl)-20,25,33-trioxa-1,9,10,15,17,32-hexazahexacyclo[24.2.2.18,11.112,16.117,21.02,7]tritriaconta-2(7),3,5,8,10,12(32),13,15,22-nonaen-4-yl]ethanesulfonamide is sourced from PubChem (CID 177036263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).