N-[(1R)-3-chloro-1-phenylprop-2-ynyl]-2-methylpropane-2-sulfinamide

C13H16ClNOS — CID 122211942

IUPACN-[(1R)-3-chloro-1-phenylprop-2-ynyl]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)S(=O)N[C@@H](C#CCl)c1ccccc1
InChIInChI=1S/C13H16ClNOS/c1-13(2,3)17(16)15-12(9-10-14)11-7-5-4-6-8-11/h4-8,12,15H,1-3H3/t12-,17?/m0/s1
InChIKeyLNNAVSMTYBASLI-WHUIICBVSA-N
MW269.80 g/mol
LogP2.98
Rot. Bonds3

About N-[(1R)-3-chloro-1-phenylprop-2-ynyl]-2-methylpropane-2-sulfinamide

N-[(1R)-3-chloro-1-phenylprop-2-ynyl]-2-methylpropane-2-sulfinamide (PubChem CID 122211942) has the molecular formula C13H16ClNOS and a molecular weight of 269.80 g/mol. Its IUPAC name is N-[(1R)-3-chloro-1-phenylprop-2-ynyl]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound NameN-[(1R)-3-chloro-1-phenylprop-2-ynyl]-2-methylpropane-2-sulfinamide
PubChem CID122211942
Molecular FormulaC13H16ClNOS
Molecular Weight269.80 g/mol
Exact Mass269.06
IUPAC NameN-[(1R)-3-chloro-1-phenylprop-2-ynyl]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)S(=O)N[C@@H](C#CCl)c1ccccc1
InChIInChI=1S/C13H16ClNOS/c1-13(2,3)17(16)15-12(9-10-14)11-7-5-4-6-8-11/h4-8,12,15H,1-3H3/t12-,17?/m0/s1
InChIKeyLNNAVSMTYBASLI-WHUIICBVSA-N
XLogP2.98
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.80
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-[(1S)-3-chloro-1-phenylprop-2-ynyl]-2-methylpropane-2-sulfinamide
CID 122211943
(R)-2-methyl-N-[(1R)-1-phenyl-3-trimethylsilylprop-2-ynyl]propane-2-sulfinamide
CID 46177997
(R)-2-methyl-N-[(1S)-1-phenylprop-2-ynyl]propane-2-sulfinamide
CID 135086048
2-methyl-N-[(1R)-1-phenylprop-2-ynyl]propane-2-sulfinamide
CID 122211944
(R)-2-methyl-N-[(1R)-2-methyl-1-phenylpropyl]propane-2-sulfinamide
CID 15455980
(R)-2-methyl-N-[(1S)-1-phenyl-4-trimethylsilylbut-3-ynyl]propane-2-sulfinamide
CID 134943259
2-methyl-N-(1-phenyl-4-trimethylsilylbut-3-ynyl)propane-2-sulfinamide
CID 102173687
N-[(4-bromophenyl)-phenylmethyl]-2-methylpropane-2-sulfinamide
CID 89462500
2-methyl-N-[(S)-(3-methylfuran-2-yl)-phenylmethyl]propane-2-sulfinamide
CID 102392141
(S)-2-methyl-N-[(1R)-3-oxo-1-phenylbutyl]propane-2-sulfinamide
CID 11288614
N-[(1R,3S)-3-hydroxy-1,3-diphenylpropyl]-2-methylpropane-2-sulfinamide
CID 53487467
(R)-2-methyl-N-[1-(3-methylphenyl)ethyl]propane-2-sulfinamide
CID 140937180

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-3-chloro-1-phenylprop-2-ynyl]-2-methylpropane-2-sulfinamide?
The IUPAC name of N-[(1R)-3-chloro-1-phenylprop-2-ynyl]-2-methylpropane-2-sulfinamide (CID 122211942) is N-[(1R)-3-chloro-1-phenylprop-2-ynyl]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for N-[(1R)-3-chloro-1-phenylprop-2-ynyl]-2-methylpropane-2-sulfinamide?
The canonical SMILES for N-[(1R)-3-chloro-1-phenylprop-2-ynyl]-2-methylpropane-2-sulfinamide is CC(C)(C)S(=O)N[C@@H](C#CCl)c1ccccc1.
What is the InChIKey of N-[(1R)-3-chloro-1-phenylprop-2-ynyl]-2-methylpropane-2-sulfinamide?
The InChIKey is LNNAVSMTYBASLI-WHUIICBVSA-N. The full InChI is InChI=1S/C13H16ClNOS/c1-13(2,3)17(16)15-12(9-10-14)11-7-5-4-6-8-11/h4-8,12,15H,1-3H3/t12-,17?/m0/s1.
What are the key properties of N-[(1R)-3-chloro-1-phenylprop-2-ynyl]-2-methylpropane-2-sulfinamide?
N-[(1R)-3-chloro-1-phenylprop-2-ynyl]-2-methylpropane-2-sulfinamide has a molecular weight of 269.80 g/mol, XLogP of 2.98, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-3-chloro-1-phenylprop-2-ynyl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 122211942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).