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

C13H18N4O2S3 — CID 2198048

IUPACN-[1-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-2-methylpropan-2-yl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC(C)(C)CSc2nnc(N)s2)cc1
InChIInChI=1S/C13H18N4O2S3/c1-9-4-6-10(7-5-9)22(18,19)17-13(2,3)8-20-12-16-15-11(14)21-12/h4-7,17H,8H2,1-3H3,(H2,14,15)
InChIKeyWWEGNKLRZACMKB-UHFFFAOYSA-N
MW358.51 g/mol
LogP2.28
Rot. Bonds6

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

N-[1-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-2-methylpropan-2-yl]-4-methylbenzenesulfonamide (PubChem CID 2198048) has the molecular formula C13H18N4O2S3 and a molecular weight of 358.51 g/mol. Its IUPAC name is N-[1-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-2-methylpropan-2-yl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[1-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-2-methylpropan-2-yl]-4-methylbenzenesulfonamide
PubChem CID2198048
Molecular FormulaC13H18N4O2S3
Molecular Weight358.51 g/mol
Exact Mass358.06
IUPAC NameN-[1-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-2-methylpropan-2-yl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC(C)(C)CSc2nnc(N)s2)cc1
InChIInChI=1S/C13H18N4O2S3/c1-9-4-6-10(7-5-9)22(18,19)17-13(2,3)8-20-12-16-15-11(14)21-12/h4-7,17H,8H2,1-3H3,(H2,14,15)
InChIKeyWWEGNKLRZACMKB-UHFFFAOYSA-N
XLogP2.28
TPSA97.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.51
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-2-methylpropan-2-yl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[1-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-2-methylpropan-2-yl]-4-methylbenzenesulfonamide (CID 2198048) is N-[1-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-2-methylpropan-2-yl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[1-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-2-methylpropan-2-yl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[1-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-2-methylpropan-2-yl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)NC(C)(C)CSc2nnc(N)s2)cc1.
What is the InChIKey of N-[1-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-2-methylpropan-2-yl]-4-methylbenzenesulfonamide?
The InChIKey is WWEGNKLRZACMKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O2S3/c1-9-4-6-10(7-5-9)22(18,19)17-13(2,3)8-20-12-16-15-11(14)21-12/h4-7,17H,8H2,1-3H3,(H2,14,15).
What are the key properties of N-[1-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-2-methylpropan-2-yl]-4-methylbenzenesulfonamide?
N-[1-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-2-methylpropan-2-yl]-4-methylbenzenesulfonamide has a molecular weight of 358.51 g/mol, XLogP of 2.28, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-2-methylpropan-2-yl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 2198048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).