2-[(4-methylphenyl)sulfonylamino]-N-[5-(phenylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]acetamide

C18H18N4O3S3 — CID 4276610

IUPAC2-[(4-methylphenyl)sulfonylamino]-N-[5-(phenylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]acetamide
SMILESCc1ccc(S(=O)(=O)NCC(=O)Nc2nnc(CSc3ccccc3)s2)cc1
InChIInChI=1S/C18H18N4O3S3/c1-13-7-9-15(10-8-13)28(24,25)19-11-16(23)20-18-22-21-17(27-18)12-26-14-5-3-2-4-6-14/h2-10,19H,11-12H2,1H3,(H,20,22,23)
InChIKeyXGHGZWYLDCXEKU-UHFFFAOYSA-N
MW434.57 g/mol
LogP3.06
Rot. Bonds8

About 2-[(4-methylphenyl)sulfonylamino]-N-[5-(phenylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]acetamide

2-[(4-methylphenyl)sulfonylamino]-N-[5-(phenylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]acetamide (PubChem CID 4276610) has the molecular formula C18H18N4O3S3 and a molecular weight of 434.57 g/mol. Its IUPAC name is 2-[(4-methylphenyl)sulfonylamino]-N-[5-(phenylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]acetamide.

Molecular Properties

Compound Name2-[(4-methylphenyl)sulfonylamino]-N-[5-(phenylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]acetamide
PubChem CID4276610
Molecular FormulaC18H18N4O3S3
Molecular Weight434.57 g/mol
Exact Mass434.05
IUPAC Name2-[(4-methylphenyl)sulfonylamino]-N-[5-(phenylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]acetamide
SMILESCc1ccc(S(=O)(=O)NCC(=O)Nc2nnc(CSc3ccccc3)s2)cc1
InChIInChI=1S/C18H18N4O3S3/c1-13-7-9-15(10-8-13)28(24,25)19-11-16(23)20-18-22-21-17(27-18)12-26-14-5-3-2-4-6-14/h2-10,19H,11-12H2,1H3,(H,20,22,23)
InChIKeyXGHGZWYLDCXEKU-UHFFFAOYSA-N
XLogP3.06
TPSA101.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.57
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[(4-methylphenyl)sulfonylamino]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide
CID 671679
3-(4-chlorophenyl)sulfanyl-N-[5-[2-[(4-methylphenyl)sulfonylamino]ethyl]-1,3,4-thiadiazol-2-yl]propanamide
CID 17193669
2-[[2-[(4-methylphenyl)sulfonylamino]acetyl]amino]-N-(2-phenylsulfanylethyl)acetamide
CID 24549475
2-iodo-N-[5-[[(4-methylphenyl)sulfonylamino]methyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 1248365
(2S)-2-chloro-N-[5-(phenylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 28732755
N-[5-[2-[(4-methylphenyl)sulfonylamino]ethyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 17193287
2-(4-methylphenyl)sulfanyl-N-[5-[2-(4-methylphenyl)sulfonylethyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 3491218
2-(1,3-dioxoisoindol-2-yl)-N-[5-[2-[(4-methylphenyl)sulfonylamino]ethyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 17193443
N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-2-[[2-[(4-methylphenyl)sulfonylamino]acetyl]amino]acetamide
CID 24647572
2-(4-bromophenyl)-N-[5-[2-[(4-methylphenyl)sulfonylamino]ethyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 17193367
4-benzamido-N-[5-(phenylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 17153411
2-ethylsulfanyl-N-[5-(phenylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 17321459

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylphenyl)sulfonylamino]-N-[5-(phenylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]acetamide?
The IUPAC name of 2-[(4-methylphenyl)sulfonylamino]-N-[5-(phenylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]acetamide (CID 4276610) is 2-[(4-methylphenyl)sulfonylamino]-N-[5-(phenylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]acetamide.
What is the SMILES notation for 2-[(4-methylphenyl)sulfonylamino]-N-[5-(phenylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]acetamide?
The canonical SMILES for 2-[(4-methylphenyl)sulfonylamino]-N-[5-(phenylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]acetamide is Cc1ccc(S(=O)(=O)NCC(=O)Nc2nnc(CSc3ccccc3)s2)cc1.
What is the InChIKey of 2-[(4-methylphenyl)sulfonylamino]-N-[5-(phenylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]acetamide?
The InChIKey is XGHGZWYLDCXEKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O3S3/c1-13-7-9-15(10-8-13)28(24,25)19-11-16(23)20-18-22-21-17(27-18)12-26-14-5-3-2-4-6-14/h2-10,19H,11-12H2,1H3,(H,20,22,23).
What are the key properties of 2-[(4-methylphenyl)sulfonylamino]-N-[5-(phenylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]acetamide?
2-[(4-methylphenyl)sulfonylamino]-N-[5-(phenylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]acetamide has a molecular weight of 434.57 g/mol, XLogP of 3.06, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylphenyl)sulfonylamino]-N-[5-(phenylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]acetamide is sourced from PubChem (CID 4276610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).