3-tert-butyl-4-pyrrol-1-yl-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide

C16H18N4O2S2 — CID 141178966

IUPAC3-tert-butyl-4-pyrrol-1-yl-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
SMILESCC(C)(C)c1cc(S(=O)(=O)Nc2ncns2)ccc1-n1cccc1
InChIInChI=1S/C16H18N4O2S2/c1-16(2,3)13-10-12(6-7-14(13)20-8-4-5-9-20)24(21,22)19-15-17-11-18-23-15/h4-11H,1-3H3,(H,17,18,19)
InChIKeyNVWQAQIOSJGDON-UHFFFAOYSA-N
MW362.48 g/mol
LogP3.43
Rot. Bonds4

About 3-tert-butyl-4-pyrrol-1-yl-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide

3-tert-butyl-4-pyrrol-1-yl-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide (PubChem CID 141178966) has the molecular formula C16H18N4O2S2 and a molecular weight of 362.48 g/mol. Its IUPAC name is 3-tert-butyl-4-pyrrol-1-yl-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide.

Molecular Properties

Compound Name3-tert-butyl-4-pyrrol-1-yl-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
PubChem CID141178966
Molecular FormulaC16H18N4O2S2
Molecular Weight362.48 g/mol
Exact Mass362.09
IUPAC Name3-tert-butyl-4-pyrrol-1-yl-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
SMILESCC(C)(C)c1cc(S(=O)(=O)Nc2ncns2)ccc1-n1cccc1
InChIInChI=1S/C16H18N4O2S2/c1-16(2,3)13-10-12(6-7-14(13)20-8-4-5-9-20)24(21,22)19-15-17-11-18-23-15/h4-11H,1-3H3,(H,17,18,19)
InChIKeyNVWQAQIOSJGDON-UHFFFAOYSA-N
XLogP3.43
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.48
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-4-pyrrol-1-yl-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
The IUPAC name of 3-tert-butyl-4-pyrrol-1-yl-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide (CID 141178966) is 3-tert-butyl-4-pyrrol-1-yl-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide.
What is the SMILES notation for 3-tert-butyl-4-pyrrol-1-yl-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
The canonical SMILES for 3-tert-butyl-4-pyrrol-1-yl-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide is CC(C)(C)c1cc(S(=O)(=O)Nc2ncns2)ccc1-n1cccc1.
What is the InChIKey of 3-tert-butyl-4-pyrrol-1-yl-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
The InChIKey is NVWQAQIOSJGDON-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O2S2/c1-16(2,3)13-10-12(6-7-14(13)20-8-4-5-9-20)24(21,22)19-15-17-11-18-23-15/h4-11H,1-3H3,(H,17,18,19).
What are the key properties of 3-tert-butyl-4-pyrrol-1-yl-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
3-tert-butyl-4-pyrrol-1-yl-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide has a molecular weight of 362.48 g/mol, XLogP of 3.43, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-4-pyrrol-1-yl-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide is sourced from PubChem (CID 141178966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).