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

C11H14N4O2S3 — CID 2197756

IUPACN-[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCCSc2nnc(N)s2)cc1
InChIInChI=1S/C11H14N4O2S3/c1-8-2-4-9(5-3-8)20(16,17)13-6-7-18-11-15-14-10(12)19-11/h2-5,13H,6-7H2,1H3,(H2,12,14)
InChIKeyYTOBFBYLIUUKFV-UHFFFAOYSA-N
MW330.46 g/mol
LogP1.50
Rot. Bonds6

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

N-[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]-4-methylbenzenesulfonamide (PubChem CID 2197756) has the molecular formula C11H14N4O2S3 and a molecular weight of 330.46 g/mol. Its IUPAC name is N-[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]-4-methylbenzenesulfonamide
PubChem CID2197756
Molecular FormulaC11H14N4O2S3
Molecular Weight330.46 g/mol
Exact Mass330.03
IUPAC NameN-[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCCSc2nnc(N)s2)cc1
InChIInChI=1S/C11H14N4O2S3/c1-8-2-4-9(5-3-8)20(16,17)13-6-7-18-11-15-14-10(12)19-11/h2-5,13H,6-7H2,1H3,(H2,12,14)
InChIKeyYTOBFBYLIUUKFV-UHFFFAOYSA-N
XLogP1.50
TPSA97.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.46
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]-4-fluorobenzenesulfonamide
CID 135347485
5-[2-(4-methylphenyl)ethylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 83478435
4-methyl-N-(2-methylsulfanylethyl)benzenesulfonamide
CID 14069626
4-ethylsulfonyl-N-[2-(4-methylphenyl)sulfanylethyl]benzenesulfonamide
CID 55904601
N-[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]acetamide
CID 24659819
N-(2-aminoethyl)-4-methylbenzenesulfonamide;hydrochloride
CID 42943458
4-methyl-N-[10-[(4-methylphenyl)sulfonylamino]decyl]benzenesulfonamide
CID 12715316
N-[2-[(5-bromothiophen-2-yl)methylsulfanyl]ethyl]-4-methylbenzenesulfonamide
CID 8813969
N-[2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-4-methylbenzenesulfonamide
CID 4963486
4-methyl-N-[2-(methylamino)ethyl]benzenesulfonamide
CID 12673073
N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-4-bromobenzenesulfonamide
CID 46785999
N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]benzenesulfonamide
CID 92659518

Frequently Asked Questions

What is the IUPAC name of N-[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]-4-methylbenzenesulfonamide (CID 2197756) is N-[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)NCCSc2nnc(N)s2)cc1.
What is the InChIKey of N-[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]-4-methylbenzenesulfonamide?
The InChIKey is YTOBFBYLIUUKFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O2S3/c1-8-2-4-9(5-3-8)20(16,17)13-6-7-18-11-15-14-10(12)19-11/h2-5,13H,6-7H2,1H3,(H2,12,14).
What are the key properties of N-[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]-4-methylbenzenesulfonamide?
N-[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]-4-methylbenzenesulfonamide has a molecular weight of 330.46 g/mol, XLogP of 1.50, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 2197756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).