N-[4-[[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]butan-2-yl]-4-methoxybenzenesulfonamide

C20H23ClN4O3S2 — CID 90991156

IUPACN-[4-[[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]butan-2-yl]-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NC(C)CCNc2nc(Cc3ccc(Cl)cc3)ns2)cc1
InChIInChI=1S/C20H23ClN4O3S2/c1-14(25-30(26,27)18-9-7-17(28-2)8-10-18)11-12-22-20-23-19(24-29-20)13-15-3-5-16(21)6-4-15/h3-10,14,25H,11-13H2,1-2H3,(H,22,23,24)
InChIKeyTZHZLJAEBQAUBB-UHFFFAOYSA-N
MW467.02 g/mol
LogP3.96
Rot. Bonds10

About N-[4-[[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]butan-2-yl]-4-methoxybenzenesulfonamide

N-[4-[[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]butan-2-yl]-4-methoxybenzenesulfonamide (PubChem CID 90991156) has the molecular formula C20H23ClN4O3S2 and a molecular weight of 467.02 g/mol. Its IUPAC name is N-[4-[[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]butan-2-yl]-4-methoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[4-[[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]butan-2-yl]-4-methoxybenzenesulfonamide
PubChem CID90991156
Molecular FormulaC20H23ClN4O3S2
Molecular Weight467.02 g/mol
Exact Mass466.09
IUPAC NameN-[4-[[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]butan-2-yl]-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NC(C)CCNc2nc(Cc3ccc(Cl)cc3)ns2)cc1
InChIInChI=1S/C20H23ClN4O3S2/c1-14(25-30(26,27)18-9-7-17(28-2)8-10-18)11-12-22-20-23-19(24-29-20)13-15-3-5-16(21)6-4-15/h3-10,14,25H,11-13H2,1-2H3,(H,22,23,24)
InChIKeyTZHZLJAEBQAUBB-UHFFFAOYSA-N
XLogP3.96
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.02
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-N-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-1-(4-methoxyphenyl)sulfonylbutane-1,2-diamine
CID 66878388
N-(2-methoxyethyl)-3-[(4-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-amine
CID 65268124
4-methoxy-N-[3-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]propyl]benzenesulfonamide
CID 59362047
4-methoxy-N-[4-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]butan-2-yl]benzamide
CID 90685898
4-methoxy-N-(6-methylheptan-2-yl)benzenesulfonamide
CID 19681894
N-[1-[[3-[(3-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]butan-2-yl]-4-methoxybenzenesulfonamide
CID 90953926
N-(4-bromobutan-2-yl)-4-methoxybenzenesulfonamide
CID 83180710
4-methoxy-N-[4-[[3-[(2-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]butan-2-yl]benzamide
CID 90724902
3-[(4-chlorophenyl)sulfonylamino]-N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]propanamide
CID 17225716
methyl 3-(4-chlorophenyl)-2-[(4-methoxyphenyl)sulfonylamino]propanoate
CID 5010476
(2R)-3-(4-chlorophenyl)-2-[(4-methoxyphenyl)sulfonylamino]propanoate
CID 2338691
4-methoxy-N-[(2R)-1-methoxypropan-2-yl]benzenesulfonamide
CID 884361

Frequently Asked Questions

What is the IUPAC name of N-[4-[[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]butan-2-yl]-4-methoxybenzenesulfonamide?
The IUPAC name of N-[4-[[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]butan-2-yl]-4-methoxybenzenesulfonamide (CID 90991156) is N-[4-[[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]butan-2-yl]-4-methoxybenzenesulfonamide.
What is the SMILES notation for N-[4-[[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]butan-2-yl]-4-methoxybenzenesulfonamide?
The canonical SMILES for N-[4-[[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]butan-2-yl]-4-methoxybenzenesulfonamide is COc1ccc(S(=O)(=O)NC(C)CCNc2nc(Cc3ccc(Cl)cc3)ns2)cc1.
What is the InChIKey of N-[4-[[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]butan-2-yl]-4-methoxybenzenesulfonamide?
The InChIKey is TZHZLJAEBQAUBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN4O3S2/c1-14(25-30(26,27)18-9-7-17(28-2)8-10-18)11-12-22-20-23-19(24-29-20)13-15-3-5-16(21)6-4-15/h3-10,14,25H,11-13H2,1-2H3,(H,22,23,24).
What are the key properties of N-[4-[[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]butan-2-yl]-4-methoxybenzenesulfonamide?
N-[4-[[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]butan-2-yl]-4-methoxybenzenesulfonamide has a molecular weight of 467.02 g/mol, XLogP of 3.96, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]butan-2-yl]-4-methoxybenzenesulfonamide is sourced from PubChem (CID 90991156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).