N-[(1S)-1-(2-chlorophenyl)-2-ethenylbut-3-enyl]-2-methylpropane-2-sulfinamide

C16H22ClNOS — CID 102333980

IUPACN-[(1S)-1-(2-chlorophenyl)-2-ethenylbut-3-enyl]-2-methylpropane-2-sulfinamide
SMILESC=CC(C=C)[C@H](NS(=O)C(C)(C)C)c1ccccc1Cl
InChIInChI=1S/C16H22ClNOS/c1-6-12(7-2)15(18-20(19)16(3,4)5)13-10-8-9-11-14(13)17/h6-12,15,18H,1-2H2,3-5H3/t15-,20?/m0/s1
InChIKeyJZKIRVIIQNBXKS-OOJLDXBWSA-N
MW311.88 g/mol
LogP4.42
Rot. Bonds6

About N-[(1S)-1-(2-chlorophenyl)-2-ethenylbut-3-enyl]-2-methylpropane-2-sulfinamide

N-[(1S)-1-(2-chlorophenyl)-2-ethenylbut-3-enyl]-2-methylpropane-2-sulfinamide (PubChem CID 102333980) has the molecular formula C16H22ClNOS and a molecular weight of 311.88 g/mol. Its IUPAC name is N-[(1S)-1-(2-chlorophenyl)-2-ethenylbut-3-enyl]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound NameN-[(1S)-1-(2-chlorophenyl)-2-ethenylbut-3-enyl]-2-methylpropane-2-sulfinamide
PubChem CID102333980
Molecular FormulaC16H22ClNOS
Molecular Weight311.88 g/mol
Exact Mass311.11
IUPAC NameN-[(1S)-1-(2-chlorophenyl)-2-ethenylbut-3-enyl]-2-methylpropane-2-sulfinamide
SMILESC=CC(C=C)[C@H](NS(=O)C(C)(C)C)c1ccccc1Cl
InChIInChI=1S/C16H22ClNOS/c1-6-12(7-2)15(18-20(19)16(3,4)5)13-10-8-9-11-14(13)17/h6-12,15,18H,1-2H2,3-5H3/t15-,20?/m0/s1
InChIKeyJZKIRVIIQNBXKS-OOJLDXBWSA-N
XLogP4.42
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.88
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(R)-N-[(1R)-1-(3-chloro-2-methylphenyl)ethyl]-2-methylpropane-2-sulfinamide
CID 162452443
(R)-N-[(1S,2S)-2-(benzhydrylideneamino)-2-(2-chlorophenyl)-1-(furan-2-yl)ethyl]-2-methylpropane-2-sulfinamide
CID 164730172
N-[1-(5-bromo-4-chloro-3-pyridinyl)-2-methylbut-3-enyl]-2-methylpropane-2-sulfinamide
CID 166099972
(S)-N-[(1S,2S)-1-(4-methoxyphenyl)-2-phenylbut-3-enyl]-2-methylpropane-2-sulfinamide
CID 134941098
N-[(1R,2R)-1,2-bis(4-bromophenyl)but-3-enyl]-2-methylpropane-2-sulfinamide
CID 53241861
(R)-2-methyl-N-[(1R)-2-methyl-1-phenylpropyl]propane-2-sulfinamide
CID 15455980
(R)-N-[(1R)-1-fluoro-1-phenylbut-3-en-2-yl]-2-methylpropane-2-sulfinamide
CID 67270473
(R)-2-methyl-N-[(3R,4S)-2-methyl-4-phenylhex-5-en-3-yl]propane-2-sulfinamide
CID 134968659
N-[1-(3-chloro-2-fluorophenyl)-2-hydroxyethyl]-2-methylpropane-2-sulfinamide
CID 172524574
(R)-N-[2-cyano-1-(2,3-dichlorophenyl)ethyl]-2-methylpropane-2-sulfinamide
CID 167525979
(S)-N-[(1S)-1-(2,6-difluorophenyl)prop-2-enyl]-2-methylpropane-2-sulfinamide
CID 90375212
N-[(1S)-1-(2-chloro-6-fluorophenyl)ethyl]-2-methylpropane-2-sulfinamide
CID 134585706

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(2-chlorophenyl)-2-ethenylbut-3-enyl]-2-methylpropane-2-sulfinamide?
The IUPAC name of N-[(1S)-1-(2-chlorophenyl)-2-ethenylbut-3-enyl]-2-methylpropane-2-sulfinamide (CID 102333980) is N-[(1S)-1-(2-chlorophenyl)-2-ethenylbut-3-enyl]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for N-[(1S)-1-(2-chlorophenyl)-2-ethenylbut-3-enyl]-2-methylpropane-2-sulfinamide?
The canonical SMILES for N-[(1S)-1-(2-chlorophenyl)-2-ethenylbut-3-enyl]-2-methylpropane-2-sulfinamide is C=CC(C=C)[C@H](NS(=O)C(C)(C)C)c1ccccc1Cl.
What is the InChIKey of N-[(1S)-1-(2-chlorophenyl)-2-ethenylbut-3-enyl]-2-methylpropane-2-sulfinamide?
The InChIKey is JZKIRVIIQNBXKS-OOJLDXBWSA-N. The full InChI is InChI=1S/C16H22ClNOS/c1-6-12(7-2)15(18-20(19)16(3,4)5)13-10-8-9-11-14(13)17/h6-12,15,18H,1-2H2,3-5H3/t15-,20?/m0/s1.
What are the key properties of N-[(1S)-1-(2-chlorophenyl)-2-ethenylbut-3-enyl]-2-methylpropane-2-sulfinamide?
N-[(1S)-1-(2-chlorophenyl)-2-ethenylbut-3-enyl]-2-methylpropane-2-sulfinamide has a molecular weight of 311.88 g/mol, XLogP of 4.42, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(2-chlorophenyl)-2-ethenylbut-3-enyl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 102333980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).