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

C14H18ClN5O2S2 — CID 3837277

IUPACN-[2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]cyclohexyl]-4-chlorobenzenesulfonamide
SMILESNn1cnnc1SC1CCCCC1NS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C14H18ClN5O2S2/c15-10-5-7-11(8-6-10)24(21,22)19-12-3-1-2-4-13(12)23-14-18-17-9-20(14)16/h5-9,12-13,19H,1-4,16H2
InChIKeyMOCXIDHSZQMHQH-UHFFFAOYSA-N
MW387.92 g/mol
LogP2.03
Rot. Bonds5

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

N-[2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]cyclohexyl]-4-chlorobenzenesulfonamide (PubChem CID 3837277) has the molecular formula C14H18ClN5O2S2 and a molecular weight of 387.92 g/mol. Its IUPAC name is N-[2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]cyclohexyl]-4-chlorobenzenesulfonamide.

Molecular Properties

Compound NameN-[2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]cyclohexyl]-4-chlorobenzenesulfonamide
PubChem CID3837277
Molecular FormulaC14H18ClN5O2S2
Molecular Weight387.92 g/mol
Exact Mass387.06
IUPAC NameN-[2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]cyclohexyl]-4-chlorobenzenesulfonamide
SMILESNn1cnnc1SC1CCCCC1NS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C14H18ClN5O2S2/c15-10-5-7-11(8-6-10)24(21,22)19-12-3-1-2-4-13(12)23-14-18-17-9-20(14)16/h5-9,12-13,19H,1-4,16H2
InChIKeyMOCXIDHSZQMHQH-UHFFFAOYSA-N
XLogP2.03
TPSA102.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.92
LogP ≤ 52.03
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]cyclohexyl]-4-chlorobenzenesulfonamide?
The IUPAC name of N-[2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]cyclohexyl]-4-chlorobenzenesulfonamide (CID 3837277) is N-[2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]cyclohexyl]-4-chlorobenzenesulfonamide.
What is the SMILES notation for N-[2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]cyclohexyl]-4-chlorobenzenesulfonamide?
The canonical SMILES for N-[2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]cyclohexyl]-4-chlorobenzenesulfonamide is Nn1cnnc1SC1CCCCC1NS(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of N-[2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]cyclohexyl]-4-chlorobenzenesulfonamide?
The InChIKey is MOCXIDHSZQMHQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN5O2S2/c15-10-5-7-11(8-6-10)24(21,22)19-12-3-1-2-4-13(12)23-14-18-17-9-20(14)16/h5-9,12-13,19H,1-4,16H2.
What are the key properties of N-[2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]cyclohexyl]-4-chlorobenzenesulfonamide?
N-[2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]cyclohexyl]-4-chlorobenzenesulfonamide has a molecular weight of 387.92 g/mol, XLogP of 2.03, 5 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]cyclohexyl]-4-chlorobenzenesulfonamide is sourced from PubChem (CID 3837277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).