N-[(1R)-1-(3,5-diethoxy-4-methylphenyl)ethyl]-2-methylpropane-2-sulfinamide

C17H29NO3S — CID 163283842

IUPACN-[(1R)-1-(3,5-diethoxy-4-methylphenyl)ethyl]-2-methylpropane-2-sulfinamide
SMILESCCOc1cc([C@@H](C)NS(=O)C(C)(C)C)cc(OCC)c1C
InChIInChI=1S/C17H29NO3S/c1-8-20-15-10-14(11-16(12(15)3)21-9-2)13(4)18-22(19)17(5,6)7/h10-11,13,18H,8-9H2,1-7H3/t13-,22?/m1/s1
InChIKeyAOLXTNOCCJIWDX-BXWDTWGJSA-N
MW327.49 g/mol
LogP3.91
Rot. Bonds7

About N-[(1R)-1-(3,5-diethoxy-4-methylphenyl)ethyl]-2-methylpropane-2-sulfinamide

N-[(1R)-1-(3,5-diethoxy-4-methylphenyl)ethyl]-2-methylpropane-2-sulfinamide (PubChem CID 163283842) has the molecular formula C17H29NO3S and a molecular weight of 327.49 g/mol. Its IUPAC name is N-[(1R)-1-(3,5-diethoxy-4-methylphenyl)ethyl]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound NameN-[(1R)-1-(3,5-diethoxy-4-methylphenyl)ethyl]-2-methylpropane-2-sulfinamide
PubChem CID163283842
Molecular FormulaC17H29NO3S
Molecular Weight327.49 g/mol
Exact Mass327.19
IUPAC NameN-[(1R)-1-(3,5-diethoxy-4-methylphenyl)ethyl]-2-methylpropane-2-sulfinamide
SMILESCCOc1cc([C@@H](C)NS(=O)C(C)(C)C)cc(OCC)c1C
InChIInChI=1S/C17H29NO3S/c1-8-20-15-10-14(11-16(12(15)3)21-9-2)13(4)18-22(19)17(5,6)7/h10-11,13,18H,8-9H2,1-7H3/t13-,22?/m1/s1
InChIKeyAOLXTNOCCJIWDX-BXWDTWGJSA-N
XLogP3.91
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.49
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(1R)-1-(3-ethoxyphenyl)ethyl]-2-methylpropane-2-sulfinamide
CID 172536135
N-[(1R)-1-(4-bromo-2-chloro-3,5-diethoxyphenyl)ethyl]-2-methylpropane-2-sulfinamide
CID 163283846
N-[1-[4-(difluoromethoxy)phenyl]ethyl]-2-methylpropane-2-sulfinamide;N-[1-(4-ethoxyphenyl)ethyl]-2-methylpropane-2-sulfinamide
CID 161016936
N-[1-[4-(2,2-difluoroethoxy)-3,5-dimethylphenyl]ethyl]-2-methylpropane-2-sulfinamide
CID 87426573
(R)-N-[(1S)-1-(4-bromo-3-methoxyphenyl)ethyl]-2-methylpropane-2-sulfinamide
CID 176890367
N-[(1R)-1-[3-chloro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-2-methylpropane-2-sulfinamide
CID 67510508
N-[1-[3-chloro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-2-methylpropane-2-sulfinamide
CID 67510510
(R)-N-[(1R)-1-(4-fluorophenyl)ethyl]-2-methylpropane-2-sulfinamide
CID 118230707
(S)-N-[(1S)-1-(4-bromophenyl)ethyl]-2-methylpropane-2-sulfinamide
CID 86732639
(R)-2-methyl-N-[1-(3-methylphenyl)ethyl]propane-2-sulfinamide
CID 140937180
N-[(1S)-1-(2-bromo-4-pyridinyl)ethyl]-2-methylpropane-2-sulfinamide
CID 86640807
(R)-N-[(1S)-1-(2-bromo-4-pyridinyl)ethyl]-2-methylpropane-2-sulfinamide
CID 59278411

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(3,5-diethoxy-4-methylphenyl)ethyl]-2-methylpropane-2-sulfinamide?
The IUPAC name of N-[(1R)-1-(3,5-diethoxy-4-methylphenyl)ethyl]-2-methylpropane-2-sulfinamide (CID 163283842) is N-[(1R)-1-(3,5-diethoxy-4-methylphenyl)ethyl]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for N-[(1R)-1-(3,5-diethoxy-4-methylphenyl)ethyl]-2-methylpropane-2-sulfinamide?
The canonical SMILES for N-[(1R)-1-(3,5-diethoxy-4-methylphenyl)ethyl]-2-methylpropane-2-sulfinamide is CCOc1cc([C@@H](C)NS(=O)C(C)(C)C)cc(OCC)c1C.
What is the InChIKey of N-[(1R)-1-(3,5-diethoxy-4-methylphenyl)ethyl]-2-methylpropane-2-sulfinamide?
The InChIKey is AOLXTNOCCJIWDX-BXWDTWGJSA-N. The full InChI is InChI=1S/C17H29NO3S/c1-8-20-15-10-14(11-16(12(15)3)21-9-2)13(4)18-22(19)17(5,6)7/h10-11,13,18H,8-9H2,1-7H3/t13-,22?/m1/s1.
What are the key properties of N-[(1R)-1-(3,5-diethoxy-4-methylphenyl)ethyl]-2-methylpropane-2-sulfinamide?
N-[(1R)-1-(3,5-diethoxy-4-methylphenyl)ethyl]-2-methylpropane-2-sulfinamide has a molecular weight of 327.49 g/mol, XLogP of 3.91, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(3,5-diethoxy-4-methylphenyl)ethyl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 163283842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).