N-[(4-chlorophenyl)-(3-methylsulfonylphenyl)methyl]-3-(2-methylpropyl)-1,2,4-thiadiazol-5-amine

C20H22ClN3O2S2 — CID 133484644

IUPACN-[(4-chlorophenyl)-(3-methylsulfonylphenyl)methyl]-3-(2-methylpropyl)-1,2,4-thiadiazol-5-amine
SMILESCC(C)Cc1nsc(NC(c2ccc(Cl)cc2)c2cccc(S(C)(=O)=O)c2)n1
InChIInChI=1S/C20H22ClN3O2S2/c1-13(2)11-18-22-20(27-24-18)23-19(14-7-9-16(21)10-8-14)15-5-4-6-17(12-15)28(3,25)26/h4-10,12-13,19H,11H2,1-3H3,(H,22,23,24)
InChIKeyWJLWKYFXALGTHK-UHFFFAOYSA-N
MW436.00 g/mol
LogP4.99
Rot. Bonds7

About N-[(4-chlorophenyl)-(3-methylsulfonylphenyl)methyl]-3-(2-methylpropyl)-1,2,4-thiadiazol-5-amine

N-[(4-chlorophenyl)-(3-methylsulfonylphenyl)methyl]-3-(2-methylpropyl)-1,2,4-thiadiazol-5-amine (PubChem CID 133484644) has the molecular formula C20H22ClN3O2S2 and a molecular weight of 436.00 g/mol. Its IUPAC name is N-[(4-chlorophenyl)-(3-methylsulfonylphenyl)methyl]-3-(2-methylpropyl)-1,2,4-thiadiazol-5-amine.

Molecular Properties

Compound NameN-[(4-chlorophenyl)-(3-methylsulfonylphenyl)methyl]-3-(2-methylpropyl)-1,2,4-thiadiazol-5-amine
PubChem CID133484644
Molecular FormulaC20H22ClN3O2S2
Molecular Weight436.00 g/mol
Exact Mass435.08
IUPAC NameN-[(4-chlorophenyl)-(3-methylsulfonylphenyl)methyl]-3-(2-methylpropyl)-1,2,4-thiadiazol-5-amine
SMILESCC(C)Cc1nsc(NC(c2ccc(Cl)cc2)c2cccc(S(C)(=O)=O)c2)n1
InChIInChI=1S/C20H22ClN3O2S2/c1-13(2)11-18-22-20(27-24-18)23-19(14-7-9-16(21)10-8-14)15-5-4-6-17(12-15)28(3,25)26/h4-10,12-13,19H,11H2,1-3H3,(H,22,23,24)
InChIKeyWJLWKYFXALGTHK-UHFFFAOYSA-N
XLogP4.99
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.00
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)-(3-methylsulfonylphenyl)methyl]-3-(2-methylpropyl)-1,2,4-thiadiazol-5-amine?
The IUPAC name of N-[(4-chlorophenyl)-(3-methylsulfonylphenyl)methyl]-3-(2-methylpropyl)-1,2,4-thiadiazol-5-amine (CID 133484644) is N-[(4-chlorophenyl)-(3-methylsulfonylphenyl)methyl]-3-(2-methylpropyl)-1,2,4-thiadiazol-5-amine.
What is the SMILES notation for N-[(4-chlorophenyl)-(3-methylsulfonylphenyl)methyl]-3-(2-methylpropyl)-1,2,4-thiadiazol-5-amine?
The canonical SMILES for N-[(4-chlorophenyl)-(3-methylsulfonylphenyl)methyl]-3-(2-methylpropyl)-1,2,4-thiadiazol-5-amine is CC(C)Cc1nsc(NC(c2ccc(Cl)cc2)c2cccc(S(C)(=O)=O)c2)n1.
What is the InChIKey of N-[(4-chlorophenyl)-(3-methylsulfonylphenyl)methyl]-3-(2-methylpropyl)-1,2,4-thiadiazol-5-amine?
The InChIKey is WJLWKYFXALGTHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN3O2S2/c1-13(2)11-18-22-20(27-24-18)23-19(14-7-9-16(21)10-8-14)15-5-4-6-17(12-15)28(3,25)26/h4-10,12-13,19H,11H2,1-3H3,(H,22,23,24).
What are the key properties of N-[(4-chlorophenyl)-(3-methylsulfonylphenyl)methyl]-3-(2-methylpropyl)-1,2,4-thiadiazol-5-amine?
N-[(4-chlorophenyl)-(3-methylsulfonylphenyl)methyl]-3-(2-methylpropyl)-1,2,4-thiadiazol-5-amine has a molecular weight of 436.00 g/mol, XLogP of 4.99, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)-(3-methylsulfonylphenyl)methyl]-3-(2-methylpropyl)-1,2,4-thiadiazol-5-amine is sourced from PubChem (CID 133484644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).