N-[(2R)-2-hydroxy-2-[(10S)-17-hydroxy-12-oxo-2-oxa-11-azabicyclo[11.4.0]heptadeca-1(13),14,16-trien-10-yl]ethyl]-4-methoxy-N-(2-methylpropyl)benzenesulfonamide

C28H40N2O7S — CID 5277579

IUPACN-[(2R)-2-hydroxy-2-[(10S)-17-hydroxy-12-oxo-2-oxa-11-azabicyclo[11.4.0]heptadeca-1(13),14,16-trien-10-yl]ethyl]-4-methoxy-N-(2-methylpropyl)benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@@H]2CCCCCCCOc3c(O)cccc3C(=O)N2)cc1
InChIInChI=1S/C28H40N2O7S/c1-20(2)18-30(38(34,35)22-15-13-21(36-3)14-16-22)19-26(32)24-11-7-5-4-6-8-17-37-27-23(28(33)29-24)10-9-12-25(27)31/h9-10,12-16,20,24,26,31-32H,4-8,11,17-19H2,1-3H3,(H,29,33)/t24-,26+/m0/s1
InChIKeyFTEGNCQZPKADDA-AZGAKELHSA-N
MW548.70 g/mol
LogP3.94
Rot. Bonds8

About N-[(2R)-2-hydroxy-2-[(10S)-17-hydroxy-12-oxo-2-oxa-11-azabicyclo[11.4.0]heptadeca-1(13),14,16-trien-10-yl]ethyl]-4-methoxy-N-(2-methylpropyl)benzenesulfonamide

N-[(2R)-2-hydroxy-2-[(10S)-17-hydroxy-12-oxo-2-oxa-11-azabicyclo[11.4.0]heptadeca-1(13),14,16-trien-10-yl]ethyl]-4-methoxy-N-(2-methylpropyl)benzenesulfonamide (PubChem CID 5277579) has the molecular formula C28H40N2O7S and a molecular weight of 548.70 g/mol. Its IUPAC name is N-[(2R)-2-hydroxy-2-[(10S)-17-hydroxy-12-oxo-2-oxa-11-azabicyclo[11.4.0]heptadeca-1(13),14,16-trien-10-yl]ethyl]-4-methoxy-N-(2-methylpropyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[(2R)-2-hydroxy-2-[(10S)-17-hydroxy-12-oxo-2-oxa-11-azabicyclo[11.4.0]heptadeca-1(13),14,16-trien-10-yl]ethyl]-4-methoxy-N-(2-methylpropyl)benzenesulfonamide
PubChem CID5277579
Molecular FormulaC28H40N2O7S
Molecular Weight548.70 g/mol
Exact Mass548.26
IUPAC NameN-[(2R)-2-hydroxy-2-[(10S)-17-hydroxy-12-oxo-2-oxa-11-azabicyclo[11.4.0]heptadeca-1(13),14,16-trien-10-yl]ethyl]-4-methoxy-N-(2-methylpropyl)benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@@H]2CCCCCCCOc3c(O)cccc3C(=O)N2)cc1
InChIInChI=1S/C28H40N2O7S/c1-20(2)18-30(38(34,35)22-15-13-21(36-3)14-16-22)19-26(32)24-11-7-5-4-6-8-17-37-27-23(28(33)29-24)10-9-12-25(27)31/h9-10,12-16,20,24,26,31-32H,4-8,11,17-19H2,1-3H3,(H,29,33)/t24-,26+/m0/s1
InChIKeyFTEGNCQZPKADDA-AZGAKELHSA-N
XLogP3.94
TPSA125.40 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.70
LogP ≤ 53.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-[(2R)-2-hydroxy-2-[(10S)-17-hydroxy-12-oxo-2-oxa-11-azabicyclo[11.4.0]heptadeca-1(13),14,16-trien-10-yl]ethyl]-4-methoxy-N-(2-methylpropyl)benzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-hydroxy-2-[(10S)-17-hydroxy-12-oxo-2-oxa-11-azabicyclo[11.4.0]heptadeca-1(13),14,16-trien-10-yl]ethyl]-4-methoxy-N-(2-methylpropyl)benzenesulfonamide?
The IUPAC name of N-[(2R)-2-hydroxy-2-[(10S)-17-hydroxy-12-oxo-2-oxa-11-azabicyclo[11.4.0]heptadeca-1(13),14,16-trien-10-yl]ethyl]-4-methoxy-N-(2-methylpropyl)benzenesulfonamide (CID 5277579) is N-[(2R)-2-hydroxy-2-[(10S)-17-hydroxy-12-oxo-2-oxa-11-azabicyclo[11.4.0]heptadeca-1(13),14,16-trien-10-yl]ethyl]-4-methoxy-N-(2-methylpropyl)benzenesulfonamide.
What is the SMILES notation for N-[(2R)-2-hydroxy-2-[(10S)-17-hydroxy-12-oxo-2-oxa-11-azabicyclo[11.4.0]heptadeca-1(13),14,16-trien-10-yl]ethyl]-4-methoxy-N-(2-methylpropyl)benzenesulfonamide?
The canonical SMILES for N-[(2R)-2-hydroxy-2-[(10S)-17-hydroxy-12-oxo-2-oxa-11-azabicyclo[11.4.0]heptadeca-1(13),14,16-trien-10-yl]ethyl]-4-methoxy-N-(2-methylpropyl)benzenesulfonamide is COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@@H]2CCCCCCCOc3c(O)cccc3C(=O)N2)cc1.
What is the InChIKey of N-[(2R)-2-hydroxy-2-[(10S)-17-hydroxy-12-oxo-2-oxa-11-azabicyclo[11.4.0]heptadeca-1(13),14,16-trien-10-yl]ethyl]-4-methoxy-N-(2-methylpropyl)benzenesulfonamide?
The InChIKey is FTEGNCQZPKADDA-AZGAKELHSA-N. The full InChI is InChI=1S/C28H40N2O7S/c1-20(2)18-30(38(34,35)22-15-13-21(36-3)14-16-22)19-26(32)24-11-7-5-4-6-8-17-37-27-23(28(33)29-24)10-9-12-25(27)31/h9-10,12-16,20,24,26,31-32H,4-8,11,17-19H2,1-3H3,(H,29,33)/t24-,26+/m0/s1.
What are the key properties of N-[(2R)-2-hydroxy-2-[(10S)-17-hydroxy-12-oxo-2-oxa-11-azabicyclo[11.4.0]heptadeca-1(13),14,16-trien-10-yl]ethyl]-4-methoxy-N-(2-methylpropyl)benzenesulfonamide?
N-[(2R)-2-hydroxy-2-[(10S)-17-hydroxy-12-oxo-2-oxa-11-azabicyclo[11.4.0]heptadeca-1(13),14,16-trien-10-yl]ethyl]-4-methoxy-N-(2-methylpropyl)benzenesulfonamide has a molecular weight of 548.70 g/mol, XLogP of 3.94, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-2-hydroxy-2-[(10S)-17-hydroxy-12-oxo-2-oxa-11-azabicyclo[11.4.0]heptadeca-1(13),14,16-trien-10-yl]ethyl]-4-methoxy-N-(2-methylpropyl)benzenesulfonamide is sourced from PubChem (CID 5277579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).