(3S)-1-[(5-chloro-2-fluorophenyl)methyl]-N-methylpyrrolidine-3-sulfonamide

C12H16ClFN2O2S — CID 97155308

IUPAC(3S)-1-[(5-chloro-2-fluorophenyl)methyl]-N-methylpyrrolidine-3-sulfonamide
SMILESCNS(=O)(=O)[C@H]1CCN(Cc2cc(Cl)ccc2F)C1
InChIInChI=1S/C12H16ClFN2O2S/c1-15-19(17,18)11-4-5-16(8-11)7-9-6-10(13)2-3-12(9)14/h2-3,6,11,15H,4-5,7-8H2,1H3/t11-/m0/s1
InChIKeyGIIVSXNXMSWAQC-NSHDSACASA-N
MW306.79 g/mol
LogP1.60
Rot. Bonds4

About (3S)-1-[(5-chloro-2-fluorophenyl)methyl]-N-methylpyrrolidine-3-sulfonamide

(3S)-1-[(5-chloro-2-fluorophenyl)methyl]-N-methylpyrrolidine-3-sulfonamide (PubChem CID 97155308) has the molecular formula C12H16ClFN2O2S and a molecular weight of 306.79 g/mol. Its IUPAC name is (3S)-1-[(5-chloro-2-fluorophenyl)methyl]-N-methylpyrrolidine-3-sulfonamide.

Molecular Properties

Compound Name(3S)-1-[(5-chloro-2-fluorophenyl)methyl]-N-methylpyrrolidine-3-sulfonamide
PubChem CID97155308
Molecular FormulaC12H16ClFN2O2S
Molecular Weight306.79 g/mol
Exact Mass306.06
IUPAC Name(3S)-1-[(5-chloro-2-fluorophenyl)methyl]-N-methylpyrrolidine-3-sulfonamide
SMILESCNS(=O)(=O)[C@H]1CCN(Cc2cc(Cl)ccc2F)C1
InChIInChI=1S/C12H16ClFN2O2S/c1-15-19(17,18)11-4-5-16(8-11)7-9-6-10(13)2-3-12(9)14/h2-3,6,11,15H,4-5,7-8H2,1H3/t11-/m0/s1
InChIKeyGIIVSXNXMSWAQC-NSHDSACASA-N
XLogP1.60
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.79
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(5-chloro-2-fluorophenyl)methyl]-N-methylpyrrolidine-3-sulfonamide?
The IUPAC name of (3S)-1-[(5-chloro-2-fluorophenyl)methyl]-N-methylpyrrolidine-3-sulfonamide (CID 97155308) is (3S)-1-[(5-chloro-2-fluorophenyl)methyl]-N-methylpyrrolidine-3-sulfonamide.
What is the SMILES notation for (3S)-1-[(5-chloro-2-fluorophenyl)methyl]-N-methylpyrrolidine-3-sulfonamide?
The canonical SMILES for (3S)-1-[(5-chloro-2-fluorophenyl)methyl]-N-methylpyrrolidine-3-sulfonamide is CNS(=O)(=O)[C@H]1CCN(Cc2cc(Cl)ccc2F)C1.
What is the InChIKey of (3S)-1-[(5-chloro-2-fluorophenyl)methyl]-N-methylpyrrolidine-3-sulfonamide?
The InChIKey is GIIVSXNXMSWAQC-NSHDSACASA-N. The full InChI is InChI=1S/C12H16ClFN2O2S/c1-15-19(17,18)11-4-5-16(8-11)7-9-6-10(13)2-3-12(9)14/h2-3,6,11,15H,4-5,7-8H2,1H3/t11-/m0/s1.
What are the key properties of (3S)-1-[(5-chloro-2-fluorophenyl)methyl]-N-methylpyrrolidine-3-sulfonamide?
(3S)-1-[(5-chloro-2-fluorophenyl)methyl]-N-methylpyrrolidine-3-sulfonamide has a molecular weight of 306.79 g/mol, XLogP of 1.60, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(5-chloro-2-fluorophenyl)methyl]-N-methylpyrrolidine-3-sulfonamide is sourced from PubChem (CID 97155308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).