N-[2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-2-phenylethyl]-4-chlorobenzenesulfonamide

C16H16ClN5O2S2 — CID 4064861

IUPACN-[2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-2-phenylethyl]-4-chlorobenzenesulfonamide
SMILESNn1cnnc1SC(CNS(=O)(=O)c1ccc(Cl)cc1)c1ccccc1
InChIInChI=1S/C16H16ClN5O2S2/c17-13-6-8-14(9-7-13)26(23,24)20-10-15(12-4-2-1-3-5-12)25-16-21-19-11-22(16)18/h1-9,11,15,20H,10,18H2
InChIKeyMECMPBKGLJVUDC-UHFFFAOYSA-N
MW409.92 g/mol
LogP2.46
Rot. Bonds7

About N-[2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-2-phenylethyl]-4-chlorobenzenesulfonamide

N-[2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-2-phenylethyl]-4-chlorobenzenesulfonamide (PubChem CID 4064861) has the molecular formula C16H16ClN5O2S2 and a molecular weight of 409.92 g/mol. Its IUPAC name is N-[2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-2-phenylethyl]-4-chlorobenzenesulfonamide.

Molecular Properties

Compound NameN-[2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-2-phenylethyl]-4-chlorobenzenesulfonamide
PubChem CID4064861
Molecular FormulaC16H16ClN5O2S2
Molecular Weight409.92 g/mol
Exact Mass409.04
IUPAC NameN-[2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-2-phenylethyl]-4-chlorobenzenesulfonamide
SMILESNn1cnnc1SC(CNS(=O)(=O)c1ccc(Cl)cc1)c1ccccc1
InChIInChI=1S/C16H16ClN5O2S2/c17-13-6-8-14(9-7-13)26(23,24)20-10-15(12-4-2-1-3-5-12)25-16-21-19-11-22(16)18/h1-9,11,15,20H,10,18H2
InChIKeyMECMPBKGLJVUDC-UHFFFAOYSA-N
XLogP2.46
TPSA102.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.92
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-2-phenylethyl]-4-chlorobenzenesulfonamide?
The IUPAC name of N-[2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-2-phenylethyl]-4-chlorobenzenesulfonamide (CID 4064861) is N-[2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-2-phenylethyl]-4-chlorobenzenesulfonamide.
What is the SMILES notation for N-[2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-2-phenylethyl]-4-chlorobenzenesulfonamide?
The canonical SMILES for N-[2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-2-phenylethyl]-4-chlorobenzenesulfonamide is Nn1cnnc1SC(CNS(=O)(=O)c1ccc(Cl)cc1)c1ccccc1.
What is the InChIKey of N-[2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-2-phenylethyl]-4-chlorobenzenesulfonamide?
The InChIKey is MECMPBKGLJVUDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN5O2S2/c17-13-6-8-14(9-7-13)26(23,24)20-10-15(12-4-2-1-3-5-12)25-16-21-19-11-22(16)18/h1-9,11,15,20H,10,18H2.
What are the key properties of N-[2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-2-phenylethyl]-4-chlorobenzenesulfonamide?
N-[2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-2-phenylethyl]-4-chlorobenzenesulfonamide has a molecular weight of 409.92 g/mol, XLogP of 2.46, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-2-phenylethyl]-4-chlorobenzenesulfonamide is sourced from PubChem (CID 4064861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).