N-[(2R)-2-hydroxy-2-[(11S)-18-hydroxy-13-oxo-2-oxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-11-yl]ethyl]-4-methoxy-N-(2-methylpropyl)benzenesulfonamide

C29H42N2O7S — CID 5277581

IUPACN-[(2R)-2-hydroxy-2-[(11S)-18-hydroxy-13-oxo-2-oxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-11-yl]ethyl]-4-methoxy-N-(2-methylpropyl)benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@@H]2CCCCCCCCOc3c(O)cccc3C(=O)N2)cc1
InChIInChI=1S/C29H42N2O7S/c1-21(2)19-31(39(35,36)23-16-14-22(37-3)15-17-23)20-27(33)25-12-8-6-4-5-7-9-18-38-28-24(29(34)30-25)11-10-13-26(28)32/h10-11,13-17,21,25,27,32-33H,4-9,12,18-20H2,1-3H3,(H,30,34)/t25-,27+/m0/s1
InChIKeyQYNQJPUXKYUIKF-AHKZPQOWSA-N
MW562.73 g/mol
LogP4.33
Rot. Bonds8

About N-[(2R)-2-hydroxy-2-[(11S)-18-hydroxy-13-oxo-2-oxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-11-yl]ethyl]-4-methoxy-N-(2-methylpropyl)benzenesulfonamide

N-[(2R)-2-hydroxy-2-[(11S)-18-hydroxy-13-oxo-2-oxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-11-yl]ethyl]-4-methoxy-N-(2-methylpropyl)benzenesulfonamide (PubChem CID 5277581) has the molecular formula C29H42N2O7S and a molecular weight of 562.73 g/mol. Its IUPAC name is N-[(2R)-2-hydroxy-2-[(11S)-18-hydroxy-13-oxo-2-oxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-11-yl]ethyl]-4-methoxy-N-(2-methylpropyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[(2R)-2-hydroxy-2-[(11S)-18-hydroxy-13-oxo-2-oxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-11-yl]ethyl]-4-methoxy-N-(2-methylpropyl)benzenesulfonamide
PubChem CID5277581
Molecular FormulaC29H42N2O7S
Molecular Weight562.73 g/mol
Exact Mass562.27
IUPAC NameN-[(2R)-2-hydroxy-2-[(11S)-18-hydroxy-13-oxo-2-oxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-11-yl]ethyl]-4-methoxy-N-(2-methylpropyl)benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@@H]2CCCCCCCCOc3c(O)cccc3C(=O)N2)cc1
InChIInChI=1S/C29H42N2O7S/c1-21(2)19-31(39(35,36)23-16-14-22(37-3)15-17-23)20-27(33)25-12-8-6-4-5-7-9-18-38-28-24(29(34)30-25)11-10-13-26(28)32/h10-11,13-17,21,25,27,32-33H,4-9,12,18-20H2,1-3H3,(H,30,34)/t25-,27+/m0/s1
InChIKeyQYNQJPUXKYUIKF-AHKZPQOWSA-N
XLogP4.33
TPSA125.40 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.73
LogP ≤ 54.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-[(2R)-2-hydroxy-2-[(11S)-18-hydroxy-13-oxo-2-oxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-11-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-[(11S)-18-hydroxy-13-oxo-2-oxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-11-yl]ethyl]-4-methoxy-N-(2-methylpropyl)benzenesulfonamide?
The IUPAC name of N-[(2R)-2-hydroxy-2-[(11S)-18-hydroxy-13-oxo-2-oxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-11-yl]ethyl]-4-methoxy-N-(2-methylpropyl)benzenesulfonamide (CID 5277581) is N-[(2R)-2-hydroxy-2-[(11S)-18-hydroxy-13-oxo-2-oxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-11-yl]ethyl]-4-methoxy-N-(2-methylpropyl)benzenesulfonamide.
What is the SMILES notation for N-[(2R)-2-hydroxy-2-[(11S)-18-hydroxy-13-oxo-2-oxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-11-yl]ethyl]-4-methoxy-N-(2-methylpropyl)benzenesulfonamide?
The canonical SMILES for N-[(2R)-2-hydroxy-2-[(11S)-18-hydroxy-13-oxo-2-oxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-11-yl]ethyl]-4-methoxy-N-(2-methylpropyl)benzenesulfonamide is COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@@H]2CCCCCCCCOc3c(O)cccc3C(=O)N2)cc1.
What is the InChIKey of N-[(2R)-2-hydroxy-2-[(11S)-18-hydroxy-13-oxo-2-oxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-11-yl]ethyl]-4-methoxy-N-(2-methylpropyl)benzenesulfonamide?
The InChIKey is QYNQJPUXKYUIKF-AHKZPQOWSA-N. The full InChI is InChI=1S/C29H42N2O7S/c1-21(2)19-31(39(35,36)23-16-14-22(37-3)15-17-23)20-27(33)25-12-8-6-4-5-7-9-18-38-28-24(29(34)30-25)11-10-13-26(28)32/h10-11,13-17,21,25,27,32-33H,4-9,12,18-20H2,1-3H3,(H,30,34)/t25-,27+/m0/s1.
What are the key properties of N-[(2R)-2-hydroxy-2-[(11S)-18-hydroxy-13-oxo-2-oxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-11-yl]ethyl]-4-methoxy-N-(2-methylpropyl)benzenesulfonamide?
N-[(2R)-2-hydroxy-2-[(11S)-18-hydroxy-13-oxo-2-oxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-11-yl]ethyl]-4-methoxy-N-(2-methylpropyl)benzenesulfonamide has a molecular weight of 562.73 g/mol, XLogP of 4.33, 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-[(11S)-18-hydroxy-13-oxo-2-oxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-11-yl]ethyl]-4-methoxy-N-(2-methylpropyl)benzenesulfonamide is sourced from PubChem (CID 5277581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).