N-[[5-(benzenesulfonylmethyl)-1,3,4-thiadiazol-2-yl]methyl]-4-methylbenzenesulfonamide

C17H17N3O4S3 — CID 102500654

IUPACN-[[5-(benzenesulfonylmethyl)-1,3,4-thiadiazol-2-yl]methyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCc2nnc(CS(=O)(=O)c3ccccc3)s2)cc1
InChIInChI=1S/C17H17N3O4S3/c1-13-7-9-15(10-8-13)27(23,24)18-11-16-19-20-17(25-16)12-26(21,22)14-5-3-2-4-6-14/h2-10,18H,11-12H2,1H3
InChIKeyNTLRWZYUPARZPQ-UHFFFAOYSA-N
MW423.54 g/mol
LogP2.30
Rot. Bonds7

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

N-[[5-(benzenesulfonylmethyl)-1,3,4-thiadiazol-2-yl]methyl]-4-methylbenzenesulfonamide (PubChem CID 102500654) has the molecular formula C17H17N3O4S3 and a molecular weight of 423.54 g/mol. Its IUPAC name is N-[[5-(benzenesulfonylmethyl)-1,3,4-thiadiazol-2-yl]methyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[[5-(benzenesulfonylmethyl)-1,3,4-thiadiazol-2-yl]methyl]-4-methylbenzenesulfonamide
PubChem CID102500654
Molecular FormulaC17H17N3O4S3
Molecular Weight423.54 g/mol
Exact Mass423.04
IUPAC NameN-[[5-(benzenesulfonylmethyl)-1,3,4-thiadiazol-2-yl]methyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCc2nnc(CS(=O)(=O)c3ccccc3)s2)cc1
InChIInChI=1S/C17H17N3O4S3/c1-13-7-9-15(10-8-13)27(23,24)18-11-16-19-20-17(25-16)12-26(21,22)14-5-3-2-4-6-14/h2-10,18H,11-12H2,1H3
InChIKeyNTLRWZYUPARZPQ-UHFFFAOYSA-N
XLogP2.30
TPSA106.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.54
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-methyl-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]benzenesulfonamide
CID 110870208
N-[(4-methylphenyl)sulfonylmethyl]benzenesulfonamide
CID 23452751
N-[[5-(benzenesulfonylmethyl)-1,3,4-oxadiazol-2-yl]methyl]benzenesulfonamide
CID 71662151
2-iodo-N-[5-[[(4-methylphenyl)sulfonylamino]methyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 1248365
4-chloro-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]benzenesulfonamide
CID 110870210
4-chloro-N-[[5-[(E)-2-phenylethenyl]-1,3,4-thiadiazol-2-yl]methyl]benzenesulfonamide
CID 71763783
N-[2-[5-(benzylsulfonylamino)-1,3,4-thiadiazol-2-yl]ethyl]-4-methylbenzenesulfonamide
CID 17193206
5-fluoro-2-[(4-methylphenyl)sulfonylmethyl]-1,3-thiazole
CID 161418433
N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-4-methylbenzenesulfonamide
CID 121122925
4-methyl-N-(pyridin-2-ylmethyl)benzenesulfonamide
CID 731623
3,4-dimethyl-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]benzenesulfonamide
CID 110870212
N-(4-methoxyphenyl)-5-[[(4-methylphenyl)sulfonylamino]methyl]-1,3,4-thiadiazole-2-carboxamide
CID 53100281

Frequently Asked Questions

What is the IUPAC name of N-[[5-(benzenesulfonylmethyl)-1,3,4-thiadiazol-2-yl]methyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[[5-(benzenesulfonylmethyl)-1,3,4-thiadiazol-2-yl]methyl]-4-methylbenzenesulfonamide (CID 102500654) is N-[[5-(benzenesulfonylmethyl)-1,3,4-thiadiazol-2-yl]methyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[[5-(benzenesulfonylmethyl)-1,3,4-thiadiazol-2-yl]methyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[[5-(benzenesulfonylmethyl)-1,3,4-thiadiazol-2-yl]methyl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)NCc2nnc(CS(=O)(=O)c3ccccc3)s2)cc1.
What is the InChIKey of N-[[5-(benzenesulfonylmethyl)-1,3,4-thiadiazol-2-yl]methyl]-4-methylbenzenesulfonamide?
The InChIKey is NTLRWZYUPARZPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O4S3/c1-13-7-9-15(10-8-13)27(23,24)18-11-16-19-20-17(25-16)12-26(21,22)14-5-3-2-4-6-14/h2-10,18H,11-12H2,1H3.
What are the key properties of N-[[5-(benzenesulfonylmethyl)-1,3,4-thiadiazol-2-yl]methyl]-4-methylbenzenesulfonamide?
N-[[5-(benzenesulfonylmethyl)-1,3,4-thiadiazol-2-yl]methyl]-4-methylbenzenesulfonamide has a molecular weight of 423.54 g/mol, XLogP of 2.30, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(benzenesulfonylmethyl)-1,3,4-thiadiazol-2-yl]methyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 102500654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).