(S)-N-[(R)-(2-bromophenyl)-[(1R)-cyclohex-2-en-1-yl]methyl]-2-methylpropane-2-sulfinamide

C17H24BrNOS — CID 71726226

IUPAC(S)-N-[(R)-(2-bromophenyl)-[(1R)-cyclohex-2-en-1-yl]methyl]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)[S@](=O)N[C@@H](c1ccccc1Br)[C@H]1C=CCCC1
InChIInChI=1S/C17H24BrNOS/c1-17(2,3)21(20)19-16(13-9-5-4-6-10-13)14-11-7-8-12-15(14)18/h5,7-9,11-13,16,19H,4,6,10H2,1-3H3/t13-,16+,21-/m0/s1
InChIKeyGTWLAICWUDHTTA-QSZISKGPSA-N
MW370.36 g/mol
LogP4.90
Rot. Bonds4

About (S)-N-[(R)-(2-bromophenyl)-[(1R)-cyclohex-2-en-1-yl]methyl]-2-methylpropane-2-sulfinamide

(S)-N-[(R)-(2-bromophenyl)-[(1R)-cyclohex-2-en-1-yl]methyl]-2-methylpropane-2-sulfinamide (PubChem CID 71726226) has the molecular formula C17H24BrNOS and a molecular weight of 370.36 g/mol. Its IUPAC name is (S)-N-[(R)-(2-bromophenyl)-[(1R)-cyclohex-2-en-1-yl]methyl]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound Name(S)-N-[(R)-(2-bromophenyl)-[(1R)-cyclohex-2-en-1-yl]methyl]-2-methylpropane-2-sulfinamide
PubChem CID71726226
Molecular FormulaC17H24BrNOS
Molecular Weight370.36 g/mol
Exact Mass369.08
IUPAC Name(S)-N-[(R)-(2-bromophenyl)-[(1R)-cyclohex-2-en-1-yl]methyl]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)[S@](=O)N[C@@H](c1ccccc1Br)[C@H]1C=CCCC1
InChIInChI=1S/C17H24BrNOS/c1-17(2,3)21(20)19-16(13-9-5-4-6-10-13)14-11-7-8-12-15(14)18/h5,7-9,11-13,16,19H,4,6,10H2,1-3H3/t13-,16+,21-/m0/s1
InChIKeyGTWLAICWUDHTTA-QSZISKGPSA-N
XLogP4.90
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.36
LogP ≤ 54.90
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-[[2-(4-chlorophenyl)phenyl]-piperidin-4-ylmethyl]-2-methylpropane-2-sulfinamide
CID 56650673
N-[cyclohex-2-en-1-yl(phenyl)methyl]-2-methylpropanethioamide
CID 10901776
2-methyl-N-[(1S)-2,2,2-trifluoro-1-(2-methylphenyl)ethyl]propane-2-sulfinamide
CID 58570968
4-[(tert-butylsulfinylamino)-phenylmethyl]piperidine-1-carboxylic acid
CID 66689672
N-[(1S)-1-(2-bromo-4-fluorophenyl)-3-(1,3-dioxan-2-yl)propyl]-2-methylpropane-2-sulfinamide
CID 171586763
N-[(1R)-1-(2-bromo-5-chlorophenyl)ethyl]-2-methylpropane-2-sulfinamide
CID 121362441
tert-butyl-[(1S)-1-[(1S)-cyclohex-2-en-1-yl]ethoxy]-diphenylsilane
CID 57379185
N-[(1S)-1-(2-bromophenyl)ethyl]-2-tert-butylcyclohexan-1-amine
CID 81383486
2-(aminomethyl)-N-[(1R)-1-(2-bromophenyl)ethyl]cyclopentane-1-carboxamide
CID 81384002
4-[4-[(R)-(tert-butylsulfinylamino)-[2-(4-chlorophenyl)phenyl]methyl]piperidin-1-yl]benzoic acid
CID 58080228
N-[1-(2-bromophenyl)propyl]-2-hydroxycyclopentane-1-carboxamide
CID 110016308
2-amino-N-[1-(2-bromophenyl)ethyl]cyclopentane-1-carboxamide
CID 64823134

Frequently Asked Questions

What is the IUPAC name of (S)-N-[(R)-(2-bromophenyl)-[(1R)-cyclohex-2-en-1-yl]methyl]-2-methylpropane-2-sulfinamide?
The IUPAC name of (S)-N-[(R)-(2-bromophenyl)-[(1R)-cyclohex-2-en-1-yl]methyl]-2-methylpropane-2-sulfinamide (CID 71726226) is (S)-N-[(R)-(2-bromophenyl)-[(1R)-cyclohex-2-en-1-yl]methyl]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for (S)-N-[(R)-(2-bromophenyl)-[(1R)-cyclohex-2-en-1-yl]methyl]-2-methylpropane-2-sulfinamide?
The canonical SMILES for (S)-N-[(R)-(2-bromophenyl)-[(1R)-cyclohex-2-en-1-yl]methyl]-2-methylpropane-2-sulfinamide is CC(C)(C)[S@](=O)N[C@@H](c1ccccc1Br)[C@H]1C=CCCC1.
What is the InChIKey of (S)-N-[(R)-(2-bromophenyl)-[(1R)-cyclohex-2-en-1-yl]methyl]-2-methylpropane-2-sulfinamide?
The InChIKey is GTWLAICWUDHTTA-QSZISKGPSA-N. The full InChI is InChI=1S/C17H24BrNOS/c1-17(2,3)21(20)19-16(13-9-5-4-6-10-13)14-11-7-8-12-15(14)18/h5,7-9,11-13,16,19H,4,6,10H2,1-3H3/t13-,16+,21-/m0/s1.
What are the key properties of (S)-N-[(R)-(2-bromophenyl)-[(1R)-cyclohex-2-en-1-yl]methyl]-2-methylpropane-2-sulfinamide?
(S)-N-[(R)-(2-bromophenyl)-[(1R)-cyclohex-2-en-1-yl]methyl]-2-methylpropane-2-sulfinamide has a molecular weight of 370.36 g/mol, XLogP of 4.90, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-N-[(R)-(2-bromophenyl)-[(1R)-cyclohex-2-en-1-yl]methyl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 71726226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).