(S)-N-[(1S)-1-(4-iodophenyl)-3-methylbutyl]-2-methylpropane-2-sulfinamide

C15H24INOS — CID 124640307

IUPAC(S)-N-[(1S)-1-(4-iodophenyl)-3-methylbutyl]-2-methylpropane-2-sulfinamide
SMILESCC(C)C[C@H](N[S@@](=O)C(C)(C)C)c1ccc(I)cc1
InChIInChI=1S/C15H24INOS/c1-11(2)10-14(17-19(18)15(3,4)5)12-6-8-13(16)9-7-12/h6-9,11,14,17H,10H2,1-5H3/t14-,19-/m0/s1
InChIKeyMBSXSUNLZWMHFT-LIRRHRJNSA-N
MW393.33 g/mol
LogP4.43
Rot. Bonds5

About (S)-N-[(1S)-1-(4-iodophenyl)-3-methylbutyl]-2-methylpropane-2-sulfinamide

(S)-N-[(1S)-1-(4-iodophenyl)-3-methylbutyl]-2-methylpropane-2-sulfinamide (PubChem CID 124640307) has the molecular formula C15H24INOS and a molecular weight of 393.33 g/mol. Its IUPAC name is (S)-N-[(1S)-1-(4-iodophenyl)-3-methylbutyl]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound Name(S)-N-[(1S)-1-(4-iodophenyl)-3-methylbutyl]-2-methylpropane-2-sulfinamide
PubChem CID124640307
Molecular FormulaC15H24INOS
Molecular Weight393.33 g/mol
Exact Mass393.06
IUPAC Name(S)-N-[(1S)-1-(4-iodophenyl)-3-methylbutyl]-2-methylpropane-2-sulfinamide
SMILESCC(C)C[C@H](N[S@@](=O)C(C)(C)C)c1ccc(I)cc1
InChIInChI=1S/C15H24INOS/c1-11(2)10-14(17-19(18)15(3,4)5)12-6-8-13(16)9-7-12/h6-9,11,14,17H,10H2,1-5H3/t14-,19-/m0/s1
InChIKeyMBSXSUNLZWMHFT-LIRRHRJNSA-N
XLogP4.43
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.33
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-Methyl-1-phenylpropan-1-amine
CID 4962875
(+/-) Propane-2-sulfonic acid [2-(4-iodo-phenyl)-cyclopentyl]-amide
CID 10000636
(R,R) Propane-2-sulfonic acid [2-(4-iodo-phenyl)-cyclopentyl]-amide
CID 10000637
1-Phenylhexan-1-amine
CID 44818
(S)-2-Methyl-1-phenylpropan-1-amine
CID 7129624
N-(6-methylheptan-2-yl)-1-phenylmethanesulfonamide
CID 2915412
N-(1-Phenylethyl)methanesulfonamide
CID 380740
3-Methyl-1-phenylbutan-1-amine
CID 4961833
Benzenemethanamine, alpha-methyl-4-(2-methylpropyl)-
CID 156469
N-[(1S,2S)-2-(4-iodophenyl)cyclopentyl]propane-2-sulfonamide
CID 11731945
(+,-) Trans Propane-2-sulfonic Acid [2-(4-iodo-phenyl)-cyclopentyl]-amide
CID 11784171
N-[(1R)-1-phenylethyl]ethenesulfonamide
CID 53240216

Frequently Asked Questions

What is the IUPAC name of (S)-N-[(1S)-1-(4-iodophenyl)-3-methylbutyl]-2-methylpropane-2-sulfinamide?
The IUPAC name of (S)-N-[(1S)-1-(4-iodophenyl)-3-methylbutyl]-2-methylpropane-2-sulfinamide (CID 124640307) is (S)-N-[(1S)-1-(4-iodophenyl)-3-methylbutyl]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for (S)-N-[(1S)-1-(4-iodophenyl)-3-methylbutyl]-2-methylpropane-2-sulfinamide?
The canonical SMILES for (S)-N-[(1S)-1-(4-iodophenyl)-3-methylbutyl]-2-methylpropane-2-sulfinamide is CC(C)C[C@H](N[S@@](=O)C(C)(C)C)c1ccc(I)cc1.
What is the InChIKey of (S)-N-[(1S)-1-(4-iodophenyl)-3-methylbutyl]-2-methylpropane-2-sulfinamide?
The InChIKey is MBSXSUNLZWMHFT-LIRRHRJNSA-N. The full InChI is InChI=1S/C15H24INOS/c1-11(2)10-14(17-19(18)15(3,4)5)12-6-8-13(16)9-7-12/h6-9,11,14,17H,10H2,1-5H3/t14-,19-/m0/s1.
What are the key properties of (S)-N-[(1S)-1-(4-iodophenyl)-3-methylbutyl]-2-methylpropane-2-sulfinamide?
(S)-N-[(1S)-1-(4-iodophenyl)-3-methylbutyl]-2-methylpropane-2-sulfinamide has a molecular weight of 393.33 g/mol, XLogP of 4.43, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-N-[(1S)-1-(4-iodophenyl)-3-methylbutyl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 124640307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).