1-N-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-1-(4-methoxyphenyl)sulfonylbutane-1,2-diamine

C20H23ClN4O3S2 — CID 66878388

IUPAC1-N-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-1-(4-methoxyphenyl)sulfonylbutane-1,2-diamine
SMILESCCC(N)C(Nc1nc(Cc2ccc(Cl)cc2)ns1)S(=O)(=O)c1ccc(OC)cc1
InChIInChI=1S/C20H23ClN4O3S2/c1-3-17(22)19(30(26,27)16-10-8-15(28-2)9-11-16)24-20-23-18(25-29-20)12-13-4-6-14(21)7-5-13/h4-11,17,19H,3,12,22H2,1-2H3,(H,23,24,25)
InChIKeyUGMSGZYIXCQBMY-UHFFFAOYSA-N
MW467.02 g/mol
LogP3.74
Rot. Bonds9

About 1-N-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-1-(4-methoxyphenyl)sulfonylbutane-1,2-diamine

1-N-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-1-(4-methoxyphenyl)sulfonylbutane-1,2-diamine (PubChem CID 66878388) has the molecular formula C20H23ClN4O3S2 and a molecular weight of 467.02 g/mol. Its IUPAC name is 1-N-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-1-(4-methoxyphenyl)sulfonylbutane-1,2-diamine.

Molecular Properties

Compound Name1-N-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-1-(4-methoxyphenyl)sulfonylbutane-1,2-diamine
PubChem CID66878388
Molecular FormulaC20H23ClN4O3S2
Molecular Weight467.02 g/mol
Exact Mass466.09
IUPAC Name1-N-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-1-(4-methoxyphenyl)sulfonylbutane-1,2-diamine
SMILESCCC(N)C(Nc1nc(Cc2ccc(Cl)cc2)ns1)S(=O)(=O)c1ccc(OC)cc1
InChIInChI=1S/C20H23ClN4O3S2/c1-3-17(22)19(30(26,27)16-10-8-15(28-2)9-11-16)24-20-23-18(25-29-20)12-13-4-6-14(21)7-5-13/h4-11,17,19H,3,12,22H2,1-2H3,(H,23,24,25)
InChIKeyUGMSGZYIXCQBMY-UHFFFAOYSA-N
XLogP3.74
TPSA107.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.02
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-N-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-1-(4-methoxyphenyl)sulfonylbutane-1,2-diamine?
The IUPAC name of 1-N-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-1-(4-methoxyphenyl)sulfonylbutane-1,2-diamine (CID 66878388) is 1-N-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-1-(4-methoxyphenyl)sulfonylbutane-1,2-diamine.
What is the SMILES notation for 1-N-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-1-(4-methoxyphenyl)sulfonylbutane-1,2-diamine?
The canonical SMILES for 1-N-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-1-(4-methoxyphenyl)sulfonylbutane-1,2-diamine is CCC(N)C(Nc1nc(Cc2ccc(Cl)cc2)ns1)S(=O)(=O)c1ccc(OC)cc1.
What is the InChIKey of 1-N-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-1-(4-methoxyphenyl)sulfonylbutane-1,2-diamine?
The InChIKey is UGMSGZYIXCQBMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN4O3S2/c1-3-17(22)19(30(26,27)16-10-8-15(28-2)9-11-16)24-20-23-18(25-29-20)12-13-4-6-14(21)7-5-13/h4-11,17,19H,3,12,22H2,1-2H3,(H,23,24,25).
What are the key properties of 1-N-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-1-(4-methoxyphenyl)sulfonylbutane-1,2-diamine?
1-N-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-1-(4-methoxyphenyl)sulfonylbutane-1,2-diamine has a molecular weight of 467.02 g/mol, XLogP of 3.74, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-1-(4-methoxyphenyl)sulfonylbutane-1,2-diamine is sourced from PubChem (CID 66878388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).