3-(2,2-dimethylpropoxy)-N-[(1R)-1-[3-(2-hydroxy-2-methylpropoxy)phenyl]ethyl]propane-1-sulfonamide

C20H35NO5S — CID 146352787

IUPAC3-(2,2-dimethylpropoxy)-N-[(1R)-1-[3-(2-hydroxy-2-methylpropoxy)phenyl]ethyl]propane-1-sulfonamide
SMILESC[C@@H](NS(=O)(=O)CCCOCC(C)(C)C)c1cccc(OCC(C)(C)O)c1
InChIInChI=1S/C20H35NO5S/c1-16(17-9-7-10-18(13-17)26-15-20(5,6)22)21-27(23,24)12-8-11-25-14-19(2,3)4/h7,9-10,13,16,21-22H,8,11-12,14-15H2,1-6H3/t16-/m1/s1
InChIKeyFYSRSRKWSZUKSZ-MRXNPFEDSA-N
MW401.57 g/mol
LogP3.27
Rot. Bonds11

About 3-(2,2-dimethylpropoxy)-N-[(1R)-1-[3-(2-hydroxy-2-methylpropoxy)phenyl]ethyl]propane-1-sulfonamide

3-(2,2-dimethylpropoxy)-N-[(1R)-1-[3-(2-hydroxy-2-methylpropoxy)phenyl]ethyl]propane-1-sulfonamide (PubChem CID 146352787) has the molecular formula C20H35NO5S and a molecular weight of 401.57 g/mol. Its IUPAC name is 3-(2,2-dimethylpropoxy)-N-[(1R)-1-[3-(2-hydroxy-2-methylpropoxy)phenyl]ethyl]propane-1-sulfonamide.

Molecular Properties

Compound Name3-(2,2-dimethylpropoxy)-N-[(1R)-1-[3-(2-hydroxy-2-methylpropoxy)phenyl]ethyl]propane-1-sulfonamide
PubChem CID146352787
Molecular FormulaC20H35NO5S
Molecular Weight401.57 g/mol
Exact Mass401.22
IUPAC Name3-(2,2-dimethylpropoxy)-N-[(1R)-1-[3-(2-hydroxy-2-methylpropoxy)phenyl]ethyl]propane-1-sulfonamide
SMILESC[C@@H](NS(=O)(=O)CCCOCC(C)(C)C)c1cccc(OCC(C)(C)O)c1
InChIInChI=1S/C20H35NO5S/c1-16(17-9-7-10-18(13-17)26-15-20(5,6)22)21-27(23,24)12-8-11-25-14-19(2,3)4/h7,9-10,13,16,21-22H,8,11-12,14-15H2,1-6H3/t16-/m1/s1
InChIKeyFYSRSRKWSZUKSZ-MRXNPFEDSA-N
XLogP3.27
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.57
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-(2,2-dimethylpropoxy)-N-[(1R)-1-[3-(2-hydroxy-2-methylpropoxy)phenyl]ethyl]propane-1-sulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(1R)-1-[3-(cyclopentylmethoxy)phenyl]ethyl]-3-(2,2-dimethylpropoxy)propane-1-sulfonamide
CID 146352828
N-[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]-3-(2,2-dimethylpropoxy)propane-1-sulfonamide
CID 146353456
N-[(1R)-1-(2-chlorophenyl)ethyl]-3-(2,2-dimethylpropoxy)propane-1-sulfonamide
CID 146353116
N-[1-(3-methoxyphenyl)ethyl]butane-1-sulfonamide
CID 22201304
1-(2-cyclopropylethoxy)-3-[(2R)-1-[3-(2,2-dimethylpropoxy)propylsulfonyl]propan-2-yl]benzene
CID 158308850
N-[(1R)-1-(3-cyclopentyloxyphenyl)ethyl]-3-(methoxymethoxy)propane-1-sulfonamide
CID 70661422
N-[(1R)-1-(3-cyclopentyloxyphenyl)ethyl]-6,6-dimethylheptane-1-sulfonamide
CID 146353248
3-[[(1R)-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]sulfamoyl]propyl hypofluorite
CID 146353420
3-[[(1R)-1-(3-cyclopentyloxyphenyl)ethyl]sulfamoyl]propyl acetate
CID 139451649
1-bromo-N-[1-(3-methoxyphenyl)ethyl]methanesulfonamide
CID 83086763
3-(methoxymethoxy)-N-[(1R)-1-[3-(oxan-4-yloxy)phenyl]ethyl]propane-1-sulfonamide
CID 70661427
N-[(1R)-1-(3-methoxyphenyl)ethyl]ethanesulfonamide
CID 74229134

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-dimethylpropoxy)-N-[(1R)-1-[3-(2-hydroxy-2-methylpropoxy)phenyl]ethyl]propane-1-sulfonamide?
The IUPAC name of 3-(2,2-dimethylpropoxy)-N-[(1R)-1-[3-(2-hydroxy-2-methylpropoxy)phenyl]ethyl]propane-1-sulfonamide (CID 146352787) is 3-(2,2-dimethylpropoxy)-N-[(1R)-1-[3-(2-hydroxy-2-methylpropoxy)phenyl]ethyl]propane-1-sulfonamide.
What is the SMILES notation for 3-(2,2-dimethylpropoxy)-N-[(1R)-1-[3-(2-hydroxy-2-methylpropoxy)phenyl]ethyl]propane-1-sulfonamide?
The canonical SMILES for 3-(2,2-dimethylpropoxy)-N-[(1R)-1-[3-(2-hydroxy-2-methylpropoxy)phenyl]ethyl]propane-1-sulfonamide is C[C@@H](NS(=O)(=O)CCCOCC(C)(C)C)c1cccc(OCC(C)(C)O)c1.
What is the InChIKey of 3-(2,2-dimethylpropoxy)-N-[(1R)-1-[3-(2-hydroxy-2-methylpropoxy)phenyl]ethyl]propane-1-sulfonamide?
The InChIKey is FYSRSRKWSZUKSZ-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H35NO5S/c1-16(17-9-7-10-18(13-17)26-15-20(5,6)22)21-27(23,24)12-8-11-25-14-19(2,3)4/h7,9-10,13,16,21-22H,8,11-12,14-15H2,1-6H3/t16-/m1/s1.
What are the key properties of 3-(2,2-dimethylpropoxy)-N-[(1R)-1-[3-(2-hydroxy-2-methylpropoxy)phenyl]ethyl]propane-1-sulfonamide?
3-(2,2-dimethylpropoxy)-N-[(1R)-1-[3-(2-hydroxy-2-methylpropoxy)phenyl]ethyl]propane-1-sulfonamide has a molecular weight of 401.57 g/mol, XLogP of 3.27, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-dimethylpropoxy)-N-[(1R)-1-[3-(2-hydroxy-2-methylpropoxy)phenyl]ethyl]propane-1-sulfonamide is sourced from PubChem (CID 146352787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).