N-[dichloro(fluoro)methyl]sulfanyl-3-(dimethylamino)-N-phenylprop-2-ene-1-sulfonamide

C12H15Cl2FN2O2S2 — CID 174724382

IUPACN-[dichloro(fluoro)methyl]sulfanyl-3-(dimethylamino)-N-phenylprop-2-ene-1-sulfonamide
SMILESCN(C)C=CCS(=O)(=O)N(SC(F)(Cl)Cl)c1ccccc1
InChIInChI=1S/C12H15Cl2FN2O2S2/c1-16(2)9-6-10-21(18,19)17(20-12(13,14)15)11-7-4-3-5-8-11/h3-9H,10H2,1-2H3
InChIKeyKFPVQWKIOWLOIQ-UHFFFAOYSA-N
MW373.30 g/mol
LogP3.60
Rot. Bonds7

About N-[dichloro(fluoro)methyl]sulfanyl-3-(dimethylamino)-N-phenylprop-2-ene-1-sulfonamide

N-[dichloro(fluoro)methyl]sulfanyl-3-(dimethylamino)-N-phenylprop-2-ene-1-sulfonamide (PubChem CID 174724382) has the molecular formula C12H15Cl2FN2O2S2 and a molecular weight of 373.30 g/mol. Its IUPAC name is N-[dichloro(fluoro)methyl]sulfanyl-3-(dimethylamino)-N-phenylprop-2-ene-1-sulfonamide.

Molecular Properties

Compound NameN-[dichloro(fluoro)methyl]sulfanyl-3-(dimethylamino)-N-phenylprop-2-ene-1-sulfonamide
PubChem CID174724382
Molecular FormulaC12H15Cl2FN2O2S2
Molecular Weight373.30 g/mol
Exact Mass371.99
IUPAC NameN-[dichloro(fluoro)methyl]sulfanyl-3-(dimethylamino)-N-phenylprop-2-ene-1-sulfonamide
SMILESCN(C)C=CCS(=O)(=O)N(SC(F)(Cl)Cl)c1ccccc1
InChIInChI=1S/C12H15Cl2FN2O2S2/c1-16(2)9-6-10-21(18,19)17(20-12(13,14)15)11-7-4-3-5-8-11/h3-9H,10H2,1-2H3
InChIKeyKFPVQWKIOWLOIQ-UHFFFAOYSA-N
XLogP3.60
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.30
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[dichloro(fluoro)methyl]sulfanyl-3-(dimethylamino)-N-phenylprop-2-ene-1-sulfonamide?
The IUPAC name of N-[dichloro(fluoro)methyl]sulfanyl-3-(dimethylamino)-N-phenylprop-2-ene-1-sulfonamide (CID 174724382) is N-[dichloro(fluoro)methyl]sulfanyl-3-(dimethylamino)-N-phenylprop-2-ene-1-sulfonamide.
What is the SMILES notation for N-[dichloro(fluoro)methyl]sulfanyl-3-(dimethylamino)-N-phenylprop-2-ene-1-sulfonamide?
The canonical SMILES for N-[dichloro(fluoro)methyl]sulfanyl-3-(dimethylamino)-N-phenylprop-2-ene-1-sulfonamide is CN(C)C=CCS(=O)(=O)N(SC(F)(Cl)Cl)c1ccccc1.
What is the InChIKey of N-[dichloro(fluoro)methyl]sulfanyl-3-(dimethylamino)-N-phenylprop-2-ene-1-sulfonamide?
The InChIKey is KFPVQWKIOWLOIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15Cl2FN2O2S2/c1-16(2)9-6-10-21(18,19)17(20-12(13,14)15)11-7-4-3-5-8-11/h3-9H,10H2,1-2H3.
What are the key properties of N-[dichloro(fluoro)methyl]sulfanyl-3-(dimethylamino)-N-phenylprop-2-ene-1-sulfonamide?
N-[dichloro(fluoro)methyl]sulfanyl-3-(dimethylamino)-N-phenylprop-2-ene-1-sulfonamide has a molecular weight of 373.30 g/mol, XLogP of 3.60, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[dichloro(fluoro)methyl]sulfanyl-3-(dimethylamino)-N-phenylprop-2-ene-1-sulfonamide is sourced from PubChem (CID 174724382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).