(2S)-N-chloro-2-deuterio-1,1,1-trifluoropropan-2-amine;6-chloro-N-[(2S)-2-deuterio-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide;6-chloropyridine-3-sulfonyl chloride

C16H16Cl4F6N4O4S2 — CID 158039543

IUPAC(2S)-N-chloro-2-deuterio-1,1,1-trifluoropropan-2-amine;6-chloro-N-[(2S)-2-deuterio-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide;6-chloropyridine-3-sulfonyl chloride
SMILESO=S(=O)(Cl)c1ccc(Cl)nc1.[2H][C@@](C)(NCl)C(F)(F)F.[2H][C@@](C)(NS(=O)(=O)c1ccc(Cl)nc1)C(F)(F)F
InChIInChI=1S/C8H8ClF3N2O2S.C5H3Cl2NO2S.C3H5ClF3N/c1-5(8(10,11)12)14-17(15,16)6-2-3-7(9)13-4-6;6-5-2-1-4(3-8-5)11(7,9)10;1-2(8-4)3(5,6)7/h2-5,14H,1H3;1-3H;2,8H,1H3/t5-;;2-/m0.0/s1/i5D;;2D
InChIKeyFIEJELLUVUDUMK-NLADPXBVSA-N
MW650.27 g/mol
LogP5.31
Rot. Bonds5

About (2S)-N-chloro-2-deuterio-1,1,1-trifluoropropan-2-amine;6-chloro-N-[(2S)-2-deuterio-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide;6-chloropyridine-3-sulfonyl chloride

(2S)-N-chloro-2-deuterio-1,1,1-trifluoropropan-2-amine;6-chloro-N-[(2S)-2-deuterio-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide;6-chloropyridine-3-sulfonyl chloride (PubChem CID 158039543) has the molecular formula C16H16Cl4F6N4O4S2 and a molecular weight of 650.27 g/mol. Its IUPAC name is (2S)-N-chloro-2-deuterio-1,1,1-trifluoropropan-2-amine;6-chloro-N-[(2S)-2-deuterio-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide;6-chloropyridine-3-sulfonyl chloride.

Molecular Properties

Compound Name(2S)-N-chloro-2-deuterio-1,1,1-trifluoropropan-2-amine;6-chloro-N-[(2S)-2-deuterio-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide;6-chloropyridine-3-sulfonyl chloride
PubChem CID158039543
Molecular FormulaC16H16Cl4F6N4O4S2
Molecular Weight650.27 g/mol
Exact Mass647.94
IUPAC Name(2S)-N-chloro-2-deuterio-1,1,1-trifluoropropan-2-amine;6-chloro-N-[(2S)-2-deuterio-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide;6-chloropyridine-3-sulfonyl chloride
SMILESO=S(=O)(Cl)c1ccc(Cl)nc1.[2H][C@@](C)(NCl)C(F)(F)F.[2H][C@@](C)(NS(=O)(=O)c1ccc(Cl)nc1)C(F)(F)F
InChIInChI=1S/C8H8ClF3N2O2S.C5H3Cl2NO2S.C3H5ClF3N/c1-5(8(10,11)12)14-17(15,16)6-2-3-7(9)13-4-6;6-5-2-1-4(3-8-5)11(7,9)10;1-2(8-4)3(5,6)7/h2-5,14H,1H3;1-3H;2,8H,1H3/t5-;;2-/m0.0/s1/i5D;;2D
InChIKeyFIEJELLUVUDUMK-NLADPXBVSA-N
XLogP5.31
TPSA118.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.27
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-chloro-2-deuterio-1,1,1-trifluoropropan-2-amine;6-chloro-N-[(2S)-2-deuterio-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide;6-chloropyridine-3-sulfonyl chloride?
The IUPAC name of (2S)-N-chloro-2-deuterio-1,1,1-trifluoropropan-2-amine;6-chloro-N-[(2S)-2-deuterio-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide;6-chloropyridine-3-sulfonyl chloride (CID 158039543) is (2S)-N-chloro-2-deuterio-1,1,1-trifluoropropan-2-amine;6-chloro-N-[(2S)-2-deuterio-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide;6-chloropyridine-3-sulfonyl chloride.
What is the SMILES notation for (2S)-N-chloro-2-deuterio-1,1,1-trifluoropropan-2-amine;6-chloro-N-[(2S)-2-deuterio-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide;6-chloropyridine-3-sulfonyl chloride?
The canonical SMILES for (2S)-N-chloro-2-deuterio-1,1,1-trifluoropropan-2-amine;6-chloro-N-[(2S)-2-deuterio-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide;6-chloropyridine-3-sulfonyl chloride is O=S(=O)(Cl)c1ccc(Cl)nc1.[2H][C@@](C)(NCl)C(F)(F)F.[2H][C@@](C)(NS(=O)(=O)c1ccc(Cl)nc1)C(F)(F)F.
What is the InChIKey of (2S)-N-chloro-2-deuterio-1,1,1-trifluoropropan-2-amine;6-chloro-N-[(2S)-2-deuterio-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide;6-chloropyridine-3-sulfonyl chloride?
The InChIKey is FIEJELLUVUDUMK-NLADPXBVSA-N. The full InChI is InChI=1S/C8H8ClF3N2O2S.C5H3Cl2NO2S.C3H5ClF3N/c1-5(8(10,11)12)14-17(15,16)6-2-3-7(9)13-4-6;6-5-2-1-4(3-8-5)11(7,9)10;1-2(8-4)3(5,6)7/h2-5,14H,1H3;1-3H;2,8H,1H3/t5-;;2-/m0.0/s1/i5D;;2D.
What are the key properties of (2S)-N-chloro-2-deuterio-1,1,1-trifluoropropan-2-amine;6-chloro-N-[(2S)-2-deuterio-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide;6-chloropyridine-3-sulfonyl chloride?
(2S)-N-chloro-2-deuterio-1,1,1-trifluoropropan-2-amine;6-chloro-N-[(2S)-2-deuterio-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide;6-chloropyridine-3-sulfonyl chloride has a molecular weight of 650.27 g/mol, XLogP of 5.31, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-chloro-2-deuterio-1,1,1-trifluoropropan-2-amine;6-chloro-N-[(2S)-2-deuterio-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide;6-chloropyridine-3-sulfonyl chloride is sourced from PubChem (CID 158039543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).