N-[2-[5-(benzylsulfonylamino)-1,3,4-thiadiazol-2-yl]ethyl]-4-methylbenzenesulfonamide

C18H20N4O4S3 — CID 17193206

IUPACN-[2-[5-(benzylsulfonylamino)-1,3,4-thiadiazol-2-yl]ethyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCCc2nnc(NS(=O)(=O)Cc3ccccc3)s2)cc1
InChIInChI=1S/C18H20N4O4S3/c1-14-7-9-16(10-8-14)29(25,26)19-12-11-17-20-21-18(27-17)22-28(23,24)13-15-5-3-2-4-6-15/h2-10,19H,11-13H2,1H3,(H,21,22)
InChIKeyPZKQVLIEVQZHQX-UHFFFAOYSA-N
MW452.58 g/mol
LogP2.31
Rot. Bonds9

About N-[2-[5-(benzylsulfonylamino)-1,3,4-thiadiazol-2-yl]ethyl]-4-methylbenzenesulfonamide

N-[2-[5-(benzylsulfonylamino)-1,3,4-thiadiazol-2-yl]ethyl]-4-methylbenzenesulfonamide (PubChem CID 17193206) has the molecular formula C18H20N4O4S3 and a molecular weight of 452.58 g/mol. Its IUPAC name is N-[2-[5-(benzylsulfonylamino)-1,3,4-thiadiazol-2-yl]ethyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-[5-(benzylsulfonylamino)-1,3,4-thiadiazol-2-yl]ethyl]-4-methylbenzenesulfonamide
PubChem CID17193206
Molecular FormulaC18H20N4O4S3
Molecular Weight452.58 g/mol
Exact Mass452.06
IUPAC NameN-[2-[5-(benzylsulfonylamino)-1,3,4-thiadiazol-2-yl]ethyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCCc2nnc(NS(=O)(=O)Cc3ccccc3)s2)cc1
InChIInChI=1S/C18H20N4O4S3/c1-14-7-9-16(10-8-14)29(25,26)19-12-11-17-20-21-18(27-17)22-28(23,24)13-15-5-3-2-4-6-15/h2-10,19H,11-13H2,1H3,(H,21,22)
InChIKeyPZKQVLIEVQZHQX-UHFFFAOYSA-N
XLogP2.31
TPSA118.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.58
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]-1-phenylmethanesulfonamide
CID 100609615
N-[5-[2-[(4-methylphenyl)sulfonylamino]ethyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 17193287
2-(4-bromophenyl)-N-[5-[2-[(4-methylphenyl)sulfonylamino]ethyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 17193367
2-(1,3-dioxoisoindol-2-yl)-N-[5-[2-[(4-methylphenyl)sulfonylamino]ethyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 17193443
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
N-[2-(4-methylphenyl)ethyl]-1-phenylmethanesulfonamide
CID 110787220
N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]benzenesulfonamide
CID 92659518
N-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-4-methylbenzenesulfonamide
CID 3383419
3-(benzenesulfonamido)-N-[5-(2-phenylethyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 17225954
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-phenylethanesulfonamide
CID 75379098
1-(4-chlorophenyl)-N-[5-(2-methoxyethyl)-1,3,4-thiadiazol-2-yl]methanesulfonamide
CID 46971770

Frequently Asked Questions

What is the IUPAC name of N-[2-[5-(benzylsulfonylamino)-1,3,4-thiadiazol-2-yl]ethyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[2-[5-(benzylsulfonylamino)-1,3,4-thiadiazol-2-yl]ethyl]-4-methylbenzenesulfonamide (CID 17193206) is N-[2-[5-(benzylsulfonylamino)-1,3,4-thiadiazol-2-yl]ethyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[2-[5-(benzylsulfonylamino)-1,3,4-thiadiazol-2-yl]ethyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[2-[5-(benzylsulfonylamino)-1,3,4-thiadiazol-2-yl]ethyl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)NCCc2nnc(NS(=O)(=O)Cc3ccccc3)s2)cc1.
What is the InChIKey of N-[2-[5-(benzylsulfonylamino)-1,3,4-thiadiazol-2-yl]ethyl]-4-methylbenzenesulfonamide?
The InChIKey is PZKQVLIEVQZHQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O4S3/c1-14-7-9-16(10-8-14)29(25,26)19-12-11-17-20-21-18(27-17)22-28(23,24)13-15-5-3-2-4-6-15/h2-10,19H,11-13H2,1H3,(H,21,22).
What are the key properties of N-[2-[5-(benzylsulfonylamino)-1,3,4-thiadiazol-2-yl]ethyl]-4-methylbenzenesulfonamide?
N-[2-[5-(benzylsulfonylamino)-1,3,4-thiadiazol-2-yl]ethyl]-4-methylbenzenesulfonamide has a molecular weight of 452.58 g/mol, XLogP of 2.31, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[5-(benzylsulfonylamino)-1,3,4-thiadiazol-2-yl]ethyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 17193206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).