(S)-2-methyl-N-[(1R)-3-[(2-methylpropan-2-yl)oxy]-1-(4-nitrophenyl)prop-2-ynyl]propane-2-sulfinamide

C17H24N2O4S — CID 135002829

IUPAC(S)-2-methyl-N-[(1R)-3-[(2-methylpropan-2-yl)oxy]-1-(4-nitrophenyl)prop-2-ynyl]propane-2-sulfinamide
SMILESCC(C)(C)OC#C[C@H](N[S@@](=O)C(C)(C)C)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H24N2O4S/c1-16(2,3)23-12-11-15(18-24(22)17(4,5)6)13-7-9-14(10-8-13)19(20)21/h7-10,15,18H,1-6H3/t15-,24-/m0/s1
InChIKeyVYCYTOVBHLMFIO-OWJWWREXSA-N
MW352.46 g/mol
LogP3.46
Rot. Bonds4

About (S)-2-methyl-N-[(1R)-3-[(2-methylpropan-2-yl)oxy]-1-(4-nitrophenyl)prop-2-ynyl]propane-2-sulfinamide

(S)-2-methyl-N-[(1R)-3-[(2-methylpropan-2-yl)oxy]-1-(4-nitrophenyl)prop-2-ynyl]propane-2-sulfinamide (PubChem CID 135002829) has the molecular formula C17H24N2O4S and a molecular weight of 352.46 g/mol. Its IUPAC name is (S)-2-methyl-N-[(1R)-3-[(2-methylpropan-2-yl)oxy]-1-(4-nitrophenyl)prop-2-ynyl]propane-2-sulfinamide.

Molecular Properties

Compound Name(S)-2-methyl-N-[(1R)-3-[(2-methylpropan-2-yl)oxy]-1-(4-nitrophenyl)prop-2-ynyl]propane-2-sulfinamide
PubChem CID135002829
Molecular FormulaC17H24N2O4S
Molecular Weight352.46 g/mol
Exact Mass352.15
IUPAC Name(S)-2-methyl-N-[(1R)-3-[(2-methylpropan-2-yl)oxy]-1-(4-nitrophenyl)prop-2-ynyl]propane-2-sulfinamide
SMILESCC(C)(C)OC#C[C@H](N[S@@](=O)C(C)(C)C)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H24N2O4S/c1-16(2,3)23-12-11-15(18-24(22)17(4,5)6)13-7-9-14(10-8-13)19(20)21/h7-10,15,18H,1-6H3/t15-,24-/m0/s1
InChIKeyVYCYTOVBHLMFIO-OWJWWREXSA-N
XLogP3.46
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.46
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(1R)-3-chloro-1-phenylprop-2-ynyl]-2-methylpropane-2-sulfinamide
CID 122211942
N-[(1S)-3-chloro-1-phenylprop-2-ynyl]-2-methylpropane-2-sulfinamide
CID 122211943
2-methyl-N-[1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]propane-2-sulfinamide
CID 170993675
2-methyl-N-[(1R)-1-phenylprop-2-ynyl]propane-2-sulfinamide
CID 122211944
CID 59711141
CID 59711141
ethyl (2R)-2-(tert-butylsulfinylamino)-2-(3-nitrophenyl)acetate
CID 102471394
ethyl (2R)-2-[[(R)-tert-butylsulfinyl]amino]-2-(3-nitrophenyl)acetate
CID 16756032
tert-butyl N-[(1S)-1-(4-nitrophenyl)ethyl]carbamate
CID 54477088
[(1S)-1-[4-(4-nitroanilino)phenyl]ethyl] N-tert-butylcarbamate
CID 175390173
(S)-N-[(1R)-1-(2,3-dimethyl-5-nitrophenyl)ethyl]-2-methylpropane-2-sulfinamide
CID 160584116
2-methyl-2-[1-(4-nitrophenyl)ethylamino]propanamide
CID 61219970
dimethyl 2-(4-nitrophenyl)propanedioate
CID 2764303

Frequently Asked Questions

What is the IUPAC name of (S)-2-methyl-N-[(1R)-3-[(2-methylpropan-2-yl)oxy]-1-(4-nitrophenyl)prop-2-ynyl]propane-2-sulfinamide?
The IUPAC name of (S)-2-methyl-N-[(1R)-3-[(2-methylpropan-2-yl)oxy]-1-(4-nitrophenyl)prop-2-ynyl]propane-2-sulfinamide (CID 135002829) is (S)-2-methyl-N-[(1R)-3-[(2-methylpropan-2-yl)oxy]-1-(4-nitrophenyl)prop-2-ynyl]propane-2-sulfinamide.
What is the SMILES notation for (S)-2-methyl-N-[(1R)-3-[(2-methylpropan-2-yl)oxy]-1-(4-nitrophenyl)prop-2-ynyl]propane-2-sulfinamide?
The canonical SMILES for (S)-2-methyl-N-[(1R)-3-[(2-methylpropan-2-yl)oxy]-1-(4-nitrophenyl)prop-2-ynyl]propane-2-sulfinamide is CC(C)(C)OC#C[C@H](N[S@@](=O)C(C)(C)C)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (S)-2-methyl-N-[(1R)-3-[(2-methylpropan-2-yl)oxy]-1-(4-nitrophenyl)prop-2-ynyl]propane-2-sulfinamide?
The InChIKey is VYCYTOVBHLMFIO-OWJWWREXSA-N. The full InChI is InChI=1S/C17H24N2O4S/c1-16(2,3)23-12-11-15(18-24(22)17(4,5)6)13-7-9-14(10-8-13)19(20)21/h7-10,15,18H,1-6H3/t15-,24-/m0/s1.
What are the key properties of (S)-2-methyl-N-[(1R)-3-[(2-methylpropan-2-yl)oxy]-1-(4-nitrophenyl)prop-2-ynyl]propane-2-sulfinamide?
(S)-2-methyl-N-[(1R)-3-[(2-methylpropan-2-yl)oxy]-1-(4-nitrophenyl)prop-2-ynyl]propane-2-sulfinamide has a molecular weight of 352.46 g/mol, XLogP of 3.46, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-2-methyl-N-[(1R)-3-[(2-methylpropan-2-yl)oxy]-1-(4-nitrophenyl)prop-2-ynyl]propane-2-sulfinamide is sourced from PubChem (CID 135002829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).