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

C28H38N2O7S — CID 5277577

IUPACN-[(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
SMILESCOc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@@H]2CCCC/C=C\COc3c(O)cccc3C(=O)N2)cc1
InChIInChI=1S/C28H38N2O7S/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/h6,8-10,12-16,20,24,26,31-32H,4-5,7,11,17-19H2,1-3H3,(H,29,33)/b8-6-/t24-,26+/m0/s1
InChIKeyVLCHKLWDNXNIPB-BJGOYNQQSA-N
MW546.69 g/mol
LogP3.72
Rot. Bonds8

About 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

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 (PubChem CID 5277577) has the molecular formula C28H38N2O7S and a molecular weight of 546.69 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID5277577
Molecular FormulaC28H38N2O7S
Molecular Weight546.69 g/mol
Exact Mass546.24
IUPAC NameN-[(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
SMILESCOc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@@H]2CCCC/C=C\COc3c(O)cccc3C(=O)N2)cc1
InChIInChI=1S/C28H38N2O7S/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/h6,8-10,12-16,20,24,26,31-32H,4-5,7,11,17-19H2,1-3H3,(H,29,33)/b8-6-/t24-,26+/m0/s1
InChIKeyVLCHKLWDNXNIPB-BJGOYNQQSA-N
XLogP3.72
TPSA125.40 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.69
LogP ≤ 53.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
[(4S)-oxepan-4-yl] N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
CID 25023937
(2-oxo-3,3a,4,6,7,7a-hexahydro-1H-pyrano[4,3-b]pyrrol-7-yl) (3R,4S)-3-benzyl-4-hydroxy-5-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]pentanoate
CID 58271278
benzyl-[(3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamic acid
CID 57284703
[(4S,4aR,7aS)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-4-yl]-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamic acid
CID 118039612
4-[4-[bis(2-methylpropyl)sulfamoyl]phenoxy]-N,N-bis(2-methylpropyl)benzenesulfonamide
CID 166402119
[(4aS,5S,9aR)-3,4,4a,4b,5,6,7,8,8a,9a-decahydro-2H-pyrano[2,3-b][1]benzofuran-5-yl] (3R,4S)-3-benzyl-4-hydroxy-5-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]pentanoate
CID 159755788
[(2R,3R)-1,1-dioxo-2-propan-2-ylthiolan-3-yl]-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamic acid
CID 57363441
[2-hydroxy-3-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylsulfanylpropyl]-[(3S)-oxolan-3-yl]carbamic acid
CID 57363503
[(3R,3aR,7aS)-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-3-yl] N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
CID 44582540
[(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]dioxin-6-yl] N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
CID 25064772
benzyl N-[3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
CID 23385577

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@@H]2CCCC/C=C\COc3c(O)cccc3C(=O)N2)cc1.
What is the InChIKey of 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?
The InChIKey is VLCHKLWDNXNIPB-BJGOYNQQSA-N. The full InChI is InChI=1S/C28H38N2O7S/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/h6,8-10,12-16,20,24,26,31-32H,4-5,7,11,17-19H2,1-3H3,(H,29,33)/b8-6-/t24-,26+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 546.69 g/mol, XLogP of 3.72, 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-[(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 is sourced from PubChem (CID 5277577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).