3-(4-chlorophenyl)sulfanyl-N-[5-[2-[(4-methylphenyl)sulfonylamino]ethyl]-1,3,4-thiadiazol-2-yl]propanamide

C20H21ClN4O3S3 — CID 17193669

IUPAC3-(4-chlorophenyl)sulfanyl-N-[5-[2-[(4-methylphenyl)sulfonylamino]ethyl]-1,3,4-thiadiazol-2-yl]propanamide
SMILESCc1ccc(S(=O)(=O)NCCc2nnc(NC(=O)CCSc3ccc(Cl)cc3)s2)cc1
InChIInChI=1S/C20H21ClN4O3S3/c1-14-2-8-17(9-3-14)31(27,28)22-12-10-19-24-25-20(30-19)23-18(26)11-13-29-16-6-4-15(21)5-7-16/h2-9,22H,10-13H2,1H3,(H,23,25,26)
InChIKeyRTIXYWKDFMPFHD-UHFFFAOYSA-N
MW497.07 g/mol
LogP4.14
Rot. Bonds10

About 3-(4-chlorophenyl)sulfanyl-N-[5-[2-[(4-methylphenyl)sulfonylamino]ethyl]-1,3,4-thiadiazol-2-yl]propanamide

3-(4-chlorophenyl)sulfanyl-N-[5-[2-[(4-methylphenyl)sulfonylamino]ethyl]-1,3,4-thiadiazol-2-yl]propanamide (PubChem CID 17193669) has the molecular formula C20H21ClN4O3S3 and a molecular weight of 497.07 g/mol. Its IUPAC name is 3-(4-chlorophenyl)sulfanyl-N-[5-[2-[(4-methylphenyl)sulfonylamino]ethyl]-1,3,4-thiadiazol-2-yl]propanamide.

Molecular Properties

Compound Name3-(4-chlorophenyl)sulfanyl-N-[5-[2-[(4-methylphenyl)sulfonylamino]ethyl]-1,3,4-thiadiazol-2-yl]propanamide
PubChem CID17193669
Molecular FormulaC20H21ClN4O3S3
Molecular Weight497.07 g/mol
Exact Mass496.05
IUPAC Name3-(4-chlorophenyl)sulfanyl-N-[5-[2-[(4-methylphenyl)sulfonylamino]ethyl]-1,3,4-thiadiazol-2-yl]propanamide
SMILESCc1ccc(S(=O)(=O)NCCc2nnc(NC(=O)CCSc3ccc(Cl)cc3)s2)cc1
InChIInChI=1S/C20H21ClN4O3S3/c1-14-2-8-17(9-3-14)31(27,28)22-12-10-19-24-25-20(30-19)23-18(26)11-13-29-16-6-4-15(21)5-7-16/h2-9,22H,10-13H2,1H3,(H,23,25,26)
InChIKeyRTIXYWKDFMPFHD-UHFFFAOYSA-N
XLogP4.14
TPSA101.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.07
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[5-[2-[(4-methylphenyl)sulfonylamino]ethyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 17193287
3-amino-N-[5-[2-(4-methylphenyl)sulfanylethyl]-1,3,4-thiadiazol-2-yl]propanamide
CID 39176731
2-(4-bromophenyl)-N-[5-[2-[(4-methylphenyl)sulfonylamino]ethyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 17193367
4-(4-chlorophenyl)sulfanyl-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]butanamide
CID 100552715
2-(1,3-dioxoisoindol-2-yl)-N-[5-[2-[(4-methylphenyl)sulfonylamino]ethyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 17193443
2-[(4-methylphenyl)sulfonylamino]-N-[5-(phenylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 4276610
2-(4-methylphenyl)sulfanyl-N-[5-[2-(4-methylphenyl)sulfonylethyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 3491218
4-acetamido-N-[5-[2-[(4-methylphenyl)sulfonylamino]ethyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 17193282
4-methoxy-N-[5-[2-[(4-methylphenyl)sulfonylamino]ethyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 17193090
3-[(4-bromophenyl)sulfonylamino]-N-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]propanamide
CID 17192467
3-[(4-chlorophenyl)sulfonylamino]-N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]propanamide
CID 17225716
3-bromo-N-[2-[5-[3-[(4-methylphenyl)sulfonylamino]propanoylamino]-1,3,4-thiadiazol-2-yl]ethyl]benzamide
CID 17193848

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)sulfanyl-N-[5-[2-[(4-methylphenyl)sulfonylamino]ethyl]-1,3,4-thiadiazol-2-yl]propanamide?
The IUPAC name of 3-(4-chlorophenyl)sulfanyl-N-[5-[2-[(4-methylphenyl)sulfonylamino]ethyl]-1,3,4-thiadiazol-2-yl]propanamide (CID 17193669) is 3-(4-chlorophenyl)sulfanyl-N-[5-[2-[(4-methylphenyl)sulfonylamino]ethyl]-1,3,4-thiadiazol-2-yl]propanamide.
What is the SMILES notation for 3-(4-chlorophenyl)sulfanyl-N-[5-[2-[(4-methylphenyl)sulfonylamino]ethyl]-1,3,4-thiadiazol-2-yl]propanamide?
The canonical SMILES for 3-(4-chlorophenyl)sulfanyl-N-[5-[2-[(4-methylphenyl)sulfonylamino]ethyl]-1,3,4-thiadiazol-2-yl]propanamide is Cc1ccc(S(=O)(=O)NCCc2nnc(NC(=O)CCSc3ccc(Cl)cc3)s2)cc1.
What is the InChIKey of 3-(4-chlorophenyl)sulfanyl-N-[5-[2-[(4-methylphenyl)sulfonylamino]ethyl]-1,3,4-thiadiazol-2-yl]propanamide?
The InChIKey is RTIXYWKDFMPFHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN4O3S3/c1-14-2-8-17(9-3-14)31(27,28)22-12-10-19-24-25-20(30-19)23-18(26)11-13-29-16-6-4-15(21)5-7-16/h2-9,22H,10-13H2,1H3,(H,23,25,26).
What are the key properties of 3-(4-chlorophenyl)sulfanyl-N-[5-[2-[(4-methylphenyl)sulfonylamino]ethyl]-1,3,4-thiadiazol-2-yl]propanamide?
3-(4-chlorophenyl)sulfanyl-N-[5-[2-[(4-methylphenyl)sulfonylamino]ethyl]-1,3,4-thiadiazol-2-yl]propanamide has a molecular weight of 497.07 g/mol, XLogP of 4.14, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)sulfanyl-N-[5-[2-[(4-methylphenyl)sulfonylamino]ethyl]-1,3,4-thiadiazol-2-yl]propanamide is sourced from PubChem (CID 17193669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).