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]-N-(2-methylpropyl)-1,3-benzodioxole-5-sulfonamide

C29H40N2O8S — CID 5277585

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]-N-(2-methylpropyl)-1,3-benzodioxole-5-sulfonamide
SMILESCC(C)CN(C[C@@H](O)[C@@H]1CCCCCCCCOc2c(O)cccc2C(=O)N1)S(=O)(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C29H40N2O8S/c1-20(2)17-31(40(35,36)21-13-14-26-27(16-21)39-19-38-26)18-25(33)23-11-7-5-3-4-6-8-15-37-28-22(29(34)30-23)10-9-12-24(28)32/h9-10,12-14,16,20,23,25,32-33H,3-8,11,15,17-19H2,1-2H3,(H,30,34)/t23-,25+/m0/s1
InChIKeyIGEOPGFVJYMVIT-UKILVPOCSA-N
MW576.71 g/mol
LogP4.05
Rot. Bonds7

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]-N-(2-methylpropyl)-1,3-benzodioxole-5-sulfonamide

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]-N-(2-methylpropyl)-1,3-benzodioxole-5-sulfonamide (PubChem CID 5277585) has the molecular formula C29H40N2O8S and a molecular weight of 576.71 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]-N-(2-methylpropyl)-1,3-benzodioxole-5-sulfonamide.

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]-N-(2-methylpropyl)-1,3-benzodioxole-5-sulfonamide
PubChem CID5277585
Molecular FormulaC29H40N2O8S
Molecular Weight576.71 g/mol
Exact Mass576.25
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]-N-(2-methylpropyl)-1,3-benzodioxole-5-sulfonamide
SMILESCC(C)CN(C[C@@H](O)[C@@H]1CCCCCCCCOc2c(O)cccc2C(=O)N1)S(=O)(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C29H40N2O8S/c1-20(2)17-31(40(35,36)21-13-14-26-27(16-21)39-19-38-26)18-25(33)23-11-7-5-3-4-6-8-15-37-28-22(29(34)30-23)10-9-12-24(28)32/h9-10,12-14,16,20,23,25,32-33H,3-8,11,15,17-19H2,1-2H3,(H,30,34)/t23-,25+/m0/s1
InChIKeyIGEOPGFVJYMVIT-UKILVPOCSA-N
XLogP4.05
TPSA134.63 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.71
LogP ≤ 54.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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]-N-(2-methylpropyl)-1,3-benzodioxole-5-sulfonamide with MolForge

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Related Compounds

N-[(2R)-2-hydroxy-2-[(4Z,10S)-17-hydroxy-12-oxo-2-oxa-11-azabicyclo[11.4.0]heptadeca-1(13),4,14,16-tetraen-10-yl]ethyl]-4-methoxy-N-(2-methylpropyl)benzenesulfonamide
CID 5277577
N-cyclopropyl-N-propan-2-yl-1,3-benzodioxole-5-sulfonamide
CID 110872894
N-[(2R)-3-[3,3-dimethylbutanoyl-[[(2S)-pyrrolidine-2-carbonyl]amino]amino]-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)-1,3-benzodioxole-5-sulfonamide
CID 57238409
N-[4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-methyl-3-methylsulfonylpropanamide
CID 22142349
4-[[4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-2,2,3-trimethyl-4-oxobutanoic acid
CID 20723648
(2S)-2-amino-N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]hex-4-ynamide;hydrochloride
CID 161327142
N,N-diethyl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 2866313
N-cyclohexyl-N-methyl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 2142659
N-(2-hydroxypropyl)-N-methyl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 55060783
2-[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl(3-methylbutyl)amino]acetamide
CID 18165466
[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-(4-phenylmethoxyphenyl)butan-2-yl]carbamic acid
CID 69010308
(2S)-2-amino-N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-methylpentanamide;hydrochloride
CID 162307639

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]-N-(2-methylpropyl)-1,3-benzodioxole-5-sulfonamide?
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]-N-(2-methylpropyl)-1,3-benzodioxole-5-sulfonamide (CID 5277585) 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]-N-(2-methylpropyl)-1,3-benzodioxole-5-sulfonamide.
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]-N-(2-methylpropyl)-1,3-benzodioxole-5-sulfonamide?
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]-N-(2-methylpropyl)-1,3-benzodioxole-5-sulfonamide is CC(C)CN(C[C@@H](O)[C@@H]1CCCCCCCCOc2c(O)cccc2C(=O)N1)S(=O)(=O)c1ccc2c(c1)OCO2.
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]-N-(2-methylpropyl)-1,3-benzodioxole-5-sulfonamide?
The InChIKey is IGEOPGFVJYMVIT-UKILVPOCSA-N. The full InChI is InChI=1S/C29H40N2O8S/c1-20(2)17-31(40(35,36)21-13-14-26-27(16-21)39-19-38-26)18-25(33)23-11-7-5-3-4-6-8-15-37-28-22(29(34)30-23)10-9-12-24(28)32/h9-10,12-14,16,20,23,25,32-33H,3-8,11,15,17-19H2,1-2H3,(H,30,34)/t23-,25+/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]-N-(2-methylpropyl)-1,3-benzodioxole-5-sulfonamide?
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]-N-(2-methylpropyl)-1,3-benzodioxole-5-sulfonamide has a molecular weight of 576.71 g/mol, XLogP of 4.05, 7 rotatable bonds, 3 hydrogen bond donors, and 8 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]-N-(2-methylpropyl)-1,3-benzodioxole-5-sulfonamide is sourced from PubChem (CID 5277585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).