N-benzyl-1,1,1-trifluoro-N-(3-iodopropyl)methanesulfonamide

C11H13F3INO2S — CID 10319199

IUPACN-benzyl-1,1,1-trifluoro-N-(3-iodopropyl)methanesulfonamide
SMILESO=S(=O)(N(CCCI)Cc1ccccc1)C(F)(F)F
InChIInChI=1S/C11H13F3INO2S/c12-11(13,14)19(17,18)16(8-4-7-15)9-10-5-2-1-3-6-10/h1-3,5-6H,4,7-9H2
InChIKeyBARGDVQEPNZPFP-UHFFFAOYSA-N
MW407.20 g/mol
LogP3.16
Rot. Bonds6

About N-benzyl-1,1,1-trifluoro-N-(3-iodopropyl)methanesulfonamide

N-benzyl-1,1,1-trifluoro-N-(3-iodopropyl)methanesulfonamide (PubChem CID 10319199) has the molecular formula C11H13F3INO2S and a molecular weight of 407.20 g/mol. Its IUPAC name is N-benzyl-1,1,1-trifluoro-N-(3-iodopropyl)methanesulfonamide.

Molecular Properties

Compound NameN-benzyl-1,1,1-trifluoro-N-(3-iodopropyl)methanesulfonamide
PubChem CID10319199
Molecular FormulaC11H13F3INO2S
Molecular Weight407.20 g/mol
Exact Mass406.97
IUPAC NameN-benzyl-1,1,1-trifluoro-N-(3-iodopropyl)methanesulfonamide
SMILESO=S(=O)(N(CCCI)Cc1ccccc1)C(F)(F)F
InChIInChI=1S/C11H13F3INO2S/c12-11(13,14)19(17,18)16(8-4-7-15)9-10-5-2-1-3-6-10/h1-3,5-6H,4,7-9H2
InChIKeyBARGDVQEPNZPFP-UHFFFAOYSA-N
XLogP3.16
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.20
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 118985
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N-[(3-fluorophenyl)methyl]-N-methylaminosulfonamide
CID 43132044
Benzyl(ethyl)dimethylammonium Bis(trifluoromethanesulfonyl)imide
CID 87176851
2-benzyl-4-methylidene-3H-thiazine 1,1-dioxide
CID 16060429
2-Benzyl-2,3-dihydro-1,2-thiazole 1,1-dioxide
CID 15418398
Trifluoro-methanesulfonic acid 1-benzyl-1,2,5,6-tetrahydro-pyridin-3-yl ester
CID 10947197
ST042664
CID 669105
2-[(3-Fluorophenyl)methyl]-1lambda6,2-thiazolidine-1,1-dione
CID 60523291
2-[(4-fluorophenyl)methyl]-3H-1,2-thiazole 1,1-dioxide
CID 53240151
N-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]methanesulfonamide
CID 53514527
N-(4-fluorobenzyl)-N-methylmethanesulfonamide
CID 60681387

Frequently Asked Questions

What is the IUPAC name of N-benzyl-1,1,1-trifluoro-N-(3-iodopropyl)methanesulfonamide?
The IUPAC name of N-benzyl-1,1,1-trifluoro-N-(3-iodopropyl)methanesulfonamide (CID 10319199) is N-benzyl-1,1,1-trifluoro-N-(3-iodopropyl)methanesulfonamide.
What is the SMILES notation for N-benzyl-1,1,1-trifluoro-N-(3-iodopropyl)methanesulfonamide?
The canonical SMILES for N-benzyl-1,1,1-trifluoro-N-(3-iodopropyl)methanesulfonamide is O=S(=O)(N(CCCI)Cc1ccccc1)C(F)(F)F.
What is the InChIKey of N-benzyl-1,1,1-trifluoro-N-(3-iodopropyl)methanesulfonamide?
The InChIKey is BARGDVQEPNZPFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3INO2S/c12-11(13,14)19(17,18)16(8-4-7-15)9-10-5-2-1-3-6-10/h1-3,5-6H,4,7-9H2.
What are the key properties of N-benzyl-1,1,1-trifluoro-N-(3-iodopropyl)methanesulfonamide?
N-benzyl-1,1,1-trifluoro-N-(3-iodopropyl)methanesulfonamide has a molecular weight of 407.20 g/mol, XLogP of 3.16, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-1,1,1-trifluoro-N-(3-iodopropyl)methanesulfonamide is sourced from PubChem (CID 10319199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).