N-[3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(oxan-2-ylmethoxy)amino]-1-phenylbutan-2-yl]acetamide

C25H34N2O7S — CID 59090611

IUPACN-[3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(oxan-2-ylmethoxy)amino]-1-phenylbutan-2-yl]acetamide
SMILESCOc1ccc(S(=O)(=O)N(CC(O)C(Cc2ccccc2)NC(C)=O)OCC2CCCCO2)cc1
InChIInChI=1S/C25H34N2O7S/c1-19(28)26-24(16-20-8-4-3-5-9-20)25(29)17-27(34-18-22-10-6-7-15-33-22)35(30,31)23-13-11-21(32-2)12-14-23/h3-5,8-9,11-14,22,24-25,29H,6-7,10,15-18H2,1-2H3,(H,26,28)
InChIKeyQDGYJTNZNJZBCX-UHFFFAOYSA-N
MW506.62 g/mol
LogP2.29
Rot. Bonds12

About N-[3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(oxan-2-ylmethoxy)amino]-1-phenylbutan-2-yl]acetamide

N-[3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(oxan-2-ylmethoxy)amino]-1-phenylbutan-2-yl]acetamide (PubChem CID 59090611) has the molecular formula C25H34N2O7S and a molecular weight of 506.62 g/mol. Its IUPAC name is N-[3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(oxan-2-ylmethoxy)amino]-1-phenylbutan-2-yl]acetamide.

Molecular Properties

Compound NameN-[3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(oxan-2-ylmethoxy)amino]-1-phenylbutan-2-yl]acetamide
PubChem CID59090611
Molecular FormulaC25H34N2O7S
Molecular Weight506.62 g/mol
Exact Mass506.21
IUPAC NameN-[3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(oxan-2-ylmethoxy)amino]-1-phenylbutan-2-yl]acetamide
SMILESCOc1ccc(S(=O)(=O)N(CC(O)C(Cc2ccccc2)NC(C)=O)OCC2CCCCO2)cc1
InChIInChI=1S/C25H34N2O7S/c1-19(28)26-24(16-20-8-4-3-5-9-20)25(29)17-27(34-18-22-10-6-7-15-33-22)35(30,31)23-13-11-21(32-2)12-14-23/h3-5,8-9,11-14,22,24-25,29H,6-7,10,15-18H2,1-2H3,(H,26,28)
InChIKeyQDGYJTNZNJZBCX-UHFFFAOYSA-N
XLogP2.29
TPSA114.40 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.62
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(2S,3R)-4-[cyclohexyloxy-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 5279196
[(3R,3aS,7aR)-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-3-yl] N-[(2S,3R)-4-[cyclopentyloxy-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 59787868
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3S)-4-[cyclohexyloxy-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 87741190
[(3S)-oxolan-3-yl] N-[(3S)-4-[cyclopentylmethyl-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 22868228
[(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
N-[3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-(oxolan-3-yloxy)propanamide
CID 75986261
[(4S)-oxepan-4-yl] N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
CID 25023937
[(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
[(2S,3R)-4-[cyclohexyloxy-(4-hydroxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
CID 87740746
benzyl N-[3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
CID 23385577
2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
CID 23545474
tert-butyl N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(oxolan-3-yloxy)amino]-1-phenylbutan-2-yl]carbamate;tert-butyl N-[1-(oxiran-2-yl)-2-phenylethyl]carbamate;4-methoxy-N-(oxolan-3-yloxy)benzenesulfonamide
CID 159928405

Frequently Asked Questions

What is the IUPAC name of N-[3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(oxan-2-ylmethoxy)amino]-1-phenylbutan-2-yl]acetamide?
The IUPAC name of N-[3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(oxan-2-ylmethoxy)amino]-1-phenylbutan-2-yl]acetamide (CID 59090611) is N-[3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(oxan-2-ylmethoxy)amino]-1-phenylbutan-2-yl]acetamide.
What is the SMILES notation for N-[3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(oxan-2-ylmethoxy)amino]-1-phenylbutan-2-yl]acetamide?
The canonical SMILES for N-[3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(oxan-2-ylmethoxy)amino]-1-phenylbutan-2-yl]acetamide is COc1ccc(S(=O)(=O)N(CC(O)C(Cc2ccccc2)NC(C)=O)OCC2CCCCO2)cc1.
What is the InChIKey of N-[3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(oxan-2-ylmethoxy)amino]-1-phenylbutan-2-yl]acetamide?
The InChIKey is QDGYJTNZNJZBCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N2O7S/c1-19(28)26-24(16-20-8-4-3-5-9-20)25(29)17-27(34-18-22-10-6-7-15-33-22)35(30,31)23-13-11-21(32-2)12-14-23/h3-5,8-9,11-14,22,24-25,29H,6-7,10,15-18H2,1-2H3,(H,26,28).
What are the key properties of N-[3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(oxan-2-ylmethoxy)amino]-1-phenylbutan-2-yl]acetamide?
N-[3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(oxan-2-ylmethoxy)amino]-1-phenylbutan-2-yl]acetamide has a molecular weight of 506.62 g/mol, XLogP of 2.29, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(oxan-2-ylmethoxy)amino]-1-phenylbutan-2-yl]acetamide is sourced from PubChem (CID 59090611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).