N-[(2R)-2-hydroxy-2-[(12S)-19-hydroxy-14-oxo-2-oxa-13-azabicyclo[13.4.0]nonadeca-1(15),16,18-trien-12-yl]ethyl]-4-methoxy-N-(2-methylpropyl)benzenesulfonamide

C30H44N2O7S — CID 5277583

IUPACN-[(2R)-2-hydroxy-2-[(12S)-19-hydroxy-14-oxo-2-oxa-13-azabicyclo[13.4.0]nonadeca-1(15),16,18-trien-12-yl]ethyl]-4-methoxy-N-(2-methylpropyl)benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@@H]2CCCCCCCCCOc3c(O)cccc3C(=O)N2)cc1
InChIInChI=1S/C30H44N2O7S/c1-22(2)20-32(40(36,37)24-17-15-23(38-3)16-18-24)21-28(34)26-13-9-7-5-4-6-8-10-19-39-29-25(30(35)31-26)12-11-14-27(29)33/h11-12,14-18,22,26,28,33-34H,4-10,13,19-21H2,1-3H3,(H,31,35)/t26-,28+/m0/s1
InChIKeyXAJNFGMYCCUBDT-XTEPFMGCSA-N
MW576.76 g/mol
LogP4.72
Rot. Bonds8

About N-[(2R)-2-hydroxy-2-[(12S)-19-hydroxy-14-oxo-2-oxa-13-azabicyclo[13.4.0]nonadeca-1(15),16,18-trien-12-yl]ethyl]-4-methoxy-N-(2-methylpropyl)benzenesulfonamide

N-[(2R)-2-hydroxy-2-[(12S)-19-hydroxy-14-oxo-2-oxa-13-azabicyclo[13.4.0]nonadeca-1(15),16,18-trien-12-yl]ethyl]-4-methoxy-N-(2-methylpropyl)benzenesulfonamide (PubChem CID 5277583) has the molecular formula C30H44N2O7S and a molecular weight of 576.76 g/mol. Its IUPAC name is N-[(2R)-2-hydroxy-2-[(12S)-19-hydroxy-14-oxo-2-oxa-13-azabicyclo[13.4.0]nonadeca-1(15),16,18-trien-12-yl]ethyl]-4-methoxy-N-(2-methylpropyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[(2R)-2-hydroxy-2-[(12S)-19-hydroxy-14-oxo-2-oxa-13-azabicyclo[13.4.0]nonadeca-1(15),16,18-trien-12-yl]ethyl]-4-methoxy-N-(2-methylpropyl)benzenesulfonamide
PubChem CID5277583
Molecular FormulaC30H44N2O7S
Molecular Weight576.76 g/mol
Exact Mass576.29
IUPAC NameN-[(2R)-2-hydroxy-2-[(12S)-19-hydroxy-14-oxo-2-oxa-13-azabicyclo[13.4.0]nonadeca-1(15),16,18-trien-12-yl]ethyl]-4-methoxy-N-(2-methylpropyl)benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@@H]2CCCCCCCCCOc3c(O)cccc3C(=O)N2)cc1
InChIInChI=1S/C30H44N2O7S/c1-22(2)20-32(40(36,37)24-17-15-23(38-3)16-18-24)21-28(34)26-13-9-7-5-4-6-8-10-19-39-29-25(30(35)31-26)12-11-14-27(29)33/h11-12,14-18,22,26,28,33-34H,4-10,13,19-21H2,1-3H3,(H,31,35)/t26-,28+/m0/s1
InChIKeyXAJNFGMYCCUBDT-XTEPFMGCSA-N
XLogP4.72
TPSA125.40 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.76
LogP ≤ 54.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-hydroxy-2-[(12S)-19-hydroxy-14-oxo-2-oxa-13-azabicyclo[13.4.0]nonadeca-1(15),16,18-trien-12-yl]ethyl]-4-methoxy-N-(2-methylpropyl)benzenesulfonamide?
The IUPAC name of N-[(2R)-2-hydroxy-2-[(12S)-19-hydroxy-14-oxo-2-oxa-13-azabicyclo[13.4.0]nonadeca-1(15),16,18-trien-12-yl]ethyl]-4-methoxy-N-(2-methylpropyl)benzenesulfonamide (CID 5277583) is N-[(2R)-2-hydroxy-2-[(12S)-19-hydroxy-14-oxo-2-oxa-13-azabicyclo[13.4.0]nonadeca-1(15),16,18-trien-12-yl]ethyl]-4-methoxy-N-(2-methylpropyl)benzenesulfonamide.
What is the SMILES notation for N-[(2R)-2-hydroxy-2-[(12S)-19-hydroxy-14-oxo-2-oxa-13-azabicyclo[13.4.0]nonadeca-1(15),16,18-trien-12-yl]ethyl]-4-methoxy-N-(2-methylpropyl)benzenesulfonamide?
The canonical SMILES for N-[(2R)-2-hydroxy-2-[(12S)-19-hydroxy-14-oxo-2-oxa-13-azabicyclo[13.4.0]nonadeca-1(15),16,18-trien-12-yl]ethyl]-4-methoxy-N-(2-methylpropyl)benzenesulfonamide is COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@@H]2CCCCCCCCCOc3c(O)cccc3C(=O)N2)cc1.
What is the InChIKey of N-[(2R)-2-hydroxy-2-[(12S)-19-hydroxy-14-oxo-2-oxa-13-azabicyclo[13.4.0]nonadeca-1(15),16,18-trien-12-yl]ethyl]-4-methoxy-N-(2-methylpropyl)benzenesulfonamide?
The InChIKey is XAJNFGMYCCUBDT-XTEPFMGCSA-N. The full InChI is InChI=1S/C30H44N2O7S/c1-22(2)20-32(40(36,37)24-17-15-23(38-3)16-18-24)21-28(34)26-13-9-7-5-4-6-8-10-19-39-29-25(30(35)31-26)12-11-14-27(29)33/h11-12,14-18,22,26,28,33-34H,4-10,13,19-21H2,1-3H3,(H,31,35)/t26-,28+/m0/s1.
What are the key properties of N-[(2R)-2-hydroxy-2-[(12S)-19-hydroxy-14-oxo-2-oxa-13-azabicyclo[13.4.0]nonadeca-1(15),16,18-trien-12-yl]ethyl]-4-methoxy-N-(2-methylpropyl)benzenesulfonamide?
N-[(2R)-2-hydroxy-2-[(12S)-19-hydroxy-14-oxo-2-oxa-13-azabicyclo[13.4.0]nonadeca-1(15),16,18-trien-12-yl]ethyl]-4-methoxy-N-(2-methylpropyl)benzenesulfonamide has a molecular weight of 576.76 g/mol, XLogP of 4.72, 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-[(12S)-19-hydroxy-14-oxo-2-oxa-13-azabicyclo[13.4.0]nonadeca-1(15),16,18-trien-12-yl]ethyl]-4-methoxy-N-(2-methylpropyl)benzenesulfonamide is sourced from PubChem (CID 5277583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).