(R)-2-methyl-N-[(1S)-2,2,2-trichloro-1-(2,3,4-trimethoxyphenyl)ethyl]propane-2-sulfinamide

C15H22Cl3NO4S — CID 53341687

IUPAC(R)-2-methyl-N-[(1S)-2,2,2-trichloro-1-(2,3,4-trimethoxyphenyl)ethyl]propane-2-sulfinamide
SMILESCOc1ccc([C@H](N[S@](=O)C(C)(C)C)C(Cl)(Cl)Cl)c(OC)c1OC
InChIInChI=1S/C15H22Cl3NO4S/c1-14(2,3)24(20)19-13(15(16,17)18)9-7-8-10(21-4)12(23-6)11(9)22-5/h7-8,13,19H,1-6H3/t13-,24+/m0/s1
InChIKeyDLVPDGKXNVQNHG-RKNYENMMSA-N
MW418.77 g/mol
LogP4.18
Rot. Bonds6

About (R)-2-methyl-N-[(1S)-2,2,2-trichloro-1-(2,3,4-trimethoxyphenyl)ethyl]propane-2-sulfinamide

(R)-2-methyl-N-[(1S)-2,2,2-trichloro-1-(2,3,4-trimethoxyphenyl)ethyl]propane-2-sulfinamide (PubChem CID 53341687) has the molecular formula C15H22Cl3NO4S and a molecular weight of 418.77 g/mol. Its IUPAC name is (R)-2-methyl-N-[(1S)-2,2,2-trichloro-1-(2,3,4-trimethoxyphenyl)ethyl]propane-2-sulfinamide.

Molecular Properties

Compound Name(R)-2-methyl-N-[(1S)-2,2,2-trichloro-1-(2,3,4-trimethoxyphenyl)ethyl]propane-2-sulfinamide
PubChem CID53341687
Molecular FormulaC15H22Cl3NO4S
Molecular Weight418.77 g/mol
Exact Mass417.03
IUPAC Name(R)-2-methyl-N-[(1S)-2,2,2-trichloro-1-(2,3,4-trimethoxyphenyl)ethyl]propane-2-sulfinamide
SMILESCOc1ccc([C@H](N[S@](=O)C(C)(C)C)C(Cl)(Cl)Cl)c(OC)c1OC
InChIInChI=1S/C15H22Cl3NO4S/c1-14(2,3)24(20)19-13(15(16,17)18)9-7-8-10(21-4)12(23-6)11(9)22-5/h7-8,13,19H,1-6H3/t13-,24+/m0/s1
InChIKeyDLVPDGKXNVQNHG-RKNYENMMSA-N
XLogP4.18
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.77
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (R)-2-methyl-N-[(1S)-2,2,2-trichloro-1-(2,3,4-trimethoxyphenyl)ethyl]propane-2-sulfinamide with MolForge

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Related Compounds

ethyl (2R)-2-[[(R)-tert-butylsulfinyl]amino]-2-(2,3,4-trimethoxyphenyl)acetate
CID 56839274
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CID 62226416
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2-methyl-N-[(1S)-2,2,2-trichloro-1-pyridin-2-ylethyl]propane-2-sulfinamide
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1-(dibromomethyl)-2,3,4-trimethoxybenzene
CID 87568528
N-[2,2,2-trifluoro-1-(2,3,4-trimethoxyphenyl)ethyl]propan-1-amine
CID 43589079
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CID 61096002
1-(1-bromoethyl)-2,3,4-trimethoxybenzene
CID 61096403
1-methoxy-4-[2,2,2-trichloro-1-(4-methoxynaphthalen-1-yl)ethyl]naphthalene
CID 2202790
3-(2-methoxyphenyl)-2-(2,3,4-trimethoxyphenyl)propanoic acid
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(R)-N-[(1S)-1-(4-bromo-3-methoxyphenyl)ethyl]-2-methylpropane-2-sulfinamide
CID 176890367

Frequently Asked Questions

What is the IUPAC name of (R)-2-methyl-N-[(1S)-2,2,2-trichloro-1-(2,3,4-trimethoxyphenyl)ethyl]propane-2-sulfinamide?
The IUPAC name of (R)-2-methyl-N-[(1S)-2,2,2-trichloro-1-(2,3,4-trimethoxyphenyl)ethyl]propane-2-sulfinamide (CID 53341687) is (R)-2-methyl-N-[(1S)-2,2,2-trichloro-1-(2,3,4-trimethoxyphenyl)ethyl]propane-2-sulfinamide.
What is the SMILES notation for (R)-2-methyl-N-[(1S)-2,2,2-trichloro-1-(2,3,4-trimethoxyphenyl)ethyl]propane-2-sulfinamide?
The canonical SMILES for (R)-2-methyl-N-[(1S)-2,2,2-trichloro-1-(2,3,4-trimethoxyphenyl)ethyl]propane-2-sulfinamide is COc1ccc([C@H](N[S@](=O)C(C)(C)C)C(Cl)(Cl)Cl)c(OC)c1OC.
What is the InChIKey of (R)-2-methyl-N-[(1S)-2,2,2-trichloro-1-(2,3,4-trimethoxyphenyl)ethyl]propane-2-sulfinamide?
The InChIKey is DLVPDGKXNVQNHG-RKNYENMMSA-N. The full InChI is InChI=1S/C15H22Cl3NO4S/c1-14(2,3)24(20)19-13(15(16,17)18)9-7-8-10(21-4)12(23-6)11(9)22-5/h7-8,13,19H,1-6H3/t13-,24+/m0/s1.
What are the key properties of (R)-2-methyl-N-[(1S)-2,2,2-trichloro-1-(2,3,4-trimethoxyphenyl)ethyl]propane-2-sulfinamide?
(R)-2-methyl-N-[(1S)-2,2,2-trichloro-1-(2,3,4-trimethoxyphenyl)ethyl]propane-2-sulfinamide has a molecular weight of 418.77 g/mol, XLogP of 4.18, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (R)-2-methyl-N-[(1S)-2,2,2-trichloro-1-(2,3,4-trimethoxyphenyl)ethyl]propane-2-sulfinamide is sourced from PubChem (CID 53341687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).