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

C22H37NO4S — CID 146352828

IUPACN-[(1R)-1-[3-(cyclopentylmethoxy)phenyl]ethyl]-3-(2,2-dimethylpropoxy)propane-1-sulfonamide
SMILESC[C@@H](NS(=O)(=O)CCCOCC(C)(C)C)c1cccc(OCC2CCCC2)c1
InChIInChI=1S/C22H37NO4S/c1-18(23-28(24,25)14-8-13-26-17-22(2,3)4)20-11-7-12-21(15-20)27-16-19-9-5-6-10-19/h7,11-12,15,18-19,23H,5-6,8-10,13-14,16-17H2,1-4H3/t18-/m1/s1
InChIKeyBZQZSAZKFRGKBR-GOSISDBHSA-N
MW411.61 g/mol
LogP4.69
Rot. Bonds11

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

N-[(1R)-1-[3-(cyclopentylmethoxy)phenyl]ethyl]-3-(2,2-dimethylpropoxy)propane-1-sulfonamide (PubChem CID 146352828) has the molecular formula C22H37NO4S and a molecular weight of 411.61 g/mol. Its IUPAC name is N-[(1R)-1-[3-(cyclopentylmethoxy)phenyl]ethyl]-3-(2,2-dimethylpropoxy)propane-1-sulfonamide.

Molecular Properties

Compound NameN-[(1R)-1-[3-(cyclopentylmethoxy)phenyl]ethyl]-3-(2,2-dimethylpropoxy)propane-1-sulfonamide
PubChem CID146352828
Molecular FormulaC22H37NO4S
Molecular Weight411.61 g/mol
Exact Mass411.24
IUPAC NameN-[(1R)-1-[3-(cyclopentylmethoxy)phenyl]ethyl]-3-(2,2-dimethylpropoxy)propane-1-sulfonamide
SMILESC[C@@H](NS(=O)(=O)CCCOCC(C)(C)C)c1cccc(OCC2CCCC2)c1
InChIInChI=1S/C22H37NO4S/c1-18(23-28(24,25)14-8-13-26-17-22(2,3)4)20-11-7-12-21(15-20)27-16-19-9-5-6-10-19/h7,11-12,15,18-19,23H,5-6,8-10,13-14,16-17H2,1-4H3/t18-/m1/s1
InChIKeyBZQZSAZKFRGKBR-GOSISDBHSA-N
XLogP4.69
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.61
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(2,2-dimethylpropoxy)-N-[(1R)-1-[3-(2-hydroxy-2-methylpropoxy)phenyl]ethyl]propane-1-sulfonamide
CID 146352787
N-[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]-3-(2,2-dimethylpropoxy)propane-1-sulfonamide
CID 146353456
N-[(1R)-1-[3-(cyclopropylmethoxy)phenyl]ethyl]but-3-ene-1-sulfonamide
CID 135204065
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
1-(2-cyclopropylethoxy)-3-[(2R)-1-[3-(2,2-dimethylpropoxy)propylsulfonyl]propan-2-yl]benzene
CID 158308850
N-[(1R)-1-[3-(cyclopropylmethoxy)phenyl]ethyl]-2-[2-(2,4-dioxo-1,3-diazinan-1-yl)ethoxy]ethanesulfonamide
CID 135220300
3-[[(1R)-1-(3-cyclopentyloxyphenyl)ethyl]sulfamoyl]propyl acetate
CID 139451649
5-amino-N-[1-(3-cyclopentyloxyphenyl)ethyl]pentane-1-sulfonamide
CID 155346979
1-[3-(cyclopentylmethoxy)phenyl]ethanamine
CID 61344449
3-(methoxymethoxy)-N-[(1R)-1-[3-(oxan-4-yloxy)phenyl]ethyl]propane-1-sulfonamide
CID 70661427
N-[[3-(cyclopropylmethoxy)-4-fluorophenyl]-(4-fluorophenyl)methyl]-3-(2,2-dimethylpropoxy)propane-1-sulfonamide
CID 146352906

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[3-(cyclopentylmethoxy)phenyl]ethyl]-3-(2,2-dimethylpropoxy)propane-1-sulfonamide?
The IUPAC name of N-[(1R)-1-[3-(cyclopentylmethoxy)phenyl]ethyl]-3-(2,2-dimethylpropoxy)propane-1-sulfonamide (CID 146352828) is N-[(1R)-1-[3-(cyclopentylmethoxy)phenyl]ethyl]-3-(2,2-dimethylpropoxy)propane-1-sulfonamide.
What is the SMILES notation for N-[(1R)-1-[3-(cyclopentylmethoxy)phenyl]ethyl]-3-(2,2-dimethylpropoxy)propane-1-sulfonamide?
The canonical SMILES for N-[(1R)-1-[3-(cyclopentylmethoxy)phenyl]ethyl]-3-(2,2-dimethylpropoxy)propane-1-sulfonamide is C[C@@H](NS(=O)(=O)CCCOCC(C)(C)C)c1cccc(OCC2CCCC2)c1.
What is the InChIKey of N-[(1R)-1-[3-(cyclopentylmethoxy)phenyl]ethyl]-3-(2,2-dimethylpropoxy)propane-1-sulfonamide?
The InChIKey is BZQZSAZKFRGKBR-GOSISDBHSA-N. The full InChI is InChI=1S/C22H37NO4S/c1-18(23-28(24,25)14-8-13-26-17-22(2,3)4)20-11-7-12-21(15-20)27-16-19-9-5-6-10-19/h7,11-12,15,18-19,23H,5-6,8-10,13-14,16-17H2,1-4H3/t18-/m1/s1.
What are the key properties of N-[(1R)-1-[3-(cyclopentylmethoxy)phenyl]ethyl]-3-(2,2-dimethylpropoxy)propane-1-sulfonamide?
N-[(1R)-1-[3-(cyclopentylmethoxy)phenyl]ethyl]-3-(2,2-dimethylpropoxy)propane-1-sulfonamide has a molecular weight of 411.61 g/mol, XLogP of 4.69, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[3-(cyclopentylmethoxy)phenyl]ethyl]-3-(2,2-dimethylpropoxy)propane-1-sulfonamide is sourced from PubChem (CID 146352828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).