2,5-dichloro-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzenesulfonamide

C16H14Cl2N4O2S — CID 8814858

IUPAC2,5-dichloro-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzenesulfonamide
SMILESC[C@H](NS(=O)(=O)c1cc(Cl)ccc1Cl)c1ccc(-n2cncn2)cc1
InChIInChI=1S/C16H14Cl2N4O2S/c1-11(12-2-5-14(6-3-12)22-10-19-9-20-22)21-25(23,24)16-8-13(17)4-7-15(16)18/h2-11,21H,1H3/t11-/m0/s1
InChIKeyPSOGZOHDQAVCSD-NSHDSACASA-N
MW397.29 g/mol
LogP3.61
Rot. Bonds5

About 2,5-dichloro-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzenesulfonamide

2,5-dichloro-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzenesulfonamide (PubChem CID 8814858) has the molecular formula C16H14Cl2N4O2S and a molecular weight of 397.29 g/mol. Its IUPAC name is 2,5-dichloro-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzenesulfonamide.

Molecular Properties

Compound Name2,5-dichloro-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzenesulfonamide
PubChem CID8814858
Molecular FormulaC16H14Cl2N4O2S
Molecular Weight397.29 g/mol
Exact Mass396.02
IUPAC Name2,5-dichloro-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzenesulfonamide
SMILESC[C@H](NS(=O)(=O)c1cc(Cl)ccc1Cl)c1ccc(-n2cncn2)cc1
InChIInChI=1S/C16H14Cl2N4O2S/c1-11(12-2-5-14(6-3-12)22-10-19-9-20-22)21-25(23,24)16-8-13(17)4-7-15(16)18/h2-11,21H,1H3/t11-/m0/s1
InChIKeyPSOGZOHDQAVCSD-NSHDSACASA-N
XLogP3.61
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.29
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,5-dichloro-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzenesulfonamide?
The IUPAC name of 2,5-dichloro-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzenesulfonamide (CID 8814858) is 2,5-dichloro-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzenesulfonamide.
What is the SMILES notation for 2,5-dichloro-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzenesulfonamide?
The canonical SMILES for 2,5-dichloro-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzenesulfonamide is C[C@H](NS(=O)(=O)c1cc(Cl)ccc1Cl)c1ccc(-n2cncn2)cc1.
What is the InChIKey of 2,5-dichloro-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzenesulfonamide?
The InChIKey is PSOGZOHDQAVCSD-NSHDSACASA-N. The full InChI is InChI=1S/C16H14Cl2N4O2S/c1-11(12-2-5-14(6-3-12)22-10-19-9-20-22)21-25(23,24)16-8-13(17)4-7-15(16)18/h2-11,21H,1H3/t11-/m0/s1.
What are the key properties of 2,5-dichloro-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzenesulfonamide?
2,5-dichloro-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzenesulfonamide has a molecular weight of 397.29 g/mol, XLogP of 3.61, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dichloro-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzenesulfonamide is sourced from PubChem (CID 8814858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).