4-tert-butyl-N-(quinolin-8-ylcarbamoyl)-N-sulfanylbenzamide

C21H21N3O2S — CID 89499160

IUPAC4-tert-butyl-N-(quinolin-8-ylcarbamoyl)-N-sulfanylbenzamide
SMILESCC(C)(C)c1ccc(C(=O)N(S)C(=O)Nc2cccc3cccnc23)cc1
InChIInChI=1S/C21H21N3O2S/c1-21(2,3)16-11-9-15(10-12-16)19(25)24(27)20(26)23-17-8-4-6-14-7-5-13-22-18(14)17/h4-13,27H,1-3H3,(H,23,26)
InChIKeyOXRKOSAPTDRISF-UHFFFAOYSA-N
MW379.49 g/mol
LogP5.05
Rot. Bonds2

About 4-tert-butyl-N-(quinolin-8-ylcarbamoyl)-N-sulfanylbenzamide

4-tert-butyl-N-(quinolin-8-ylcarbamoyl)-N-sulfanylbenzamide (PubChem CID 89499160) has the molecular formula C21H21N3O2S and a molecular weight of 379.49 g/mol. Its IUPAC name is 4-tert-butyl-N-(quinolin-8-ylcarbamoyl)-N-sulfanylbenzamide.

Molecular Properties

Compound Name4-tert-butyl-N-(quinolin-8-ylcarbamoyl)-N-sulfanylbenzamide
PubChem CID89499160
Molecular FormulaC21H21N3O2S
Molecular Weight379.49 g/mol
Exact Mass379.14
IUPAC Name4-tert-butyl-N-(quinolin-8-ylcarbamoyl)-N-sulfanylbenzamide
SMILESCC(C)(C)c1ccc(C(=O)N(S)C(=O)Nc2cccc3cccnc23)cc1
InChIInChI=1S/C21H21N3O2S/c1-21(2,3)16-11-9-15(10-12-16)19(25)24(27)20(26)23-17-8-4-6-14-7-5-13-22-18(14)17/h4-13,27H,1-3H3,(H,23,26)
InChIKeyOXRKOSAPTDRISF-UHFFFAOYSA-N
XLogP5.05
TPSA62.30 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.49
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N-(4-tert-butylphenyl)-N'-quinolin-8-ylpropanediamide
CID 108954735
N-[[2-(2-tert-butylphenoxy)-3-pyridinyl]carbamoyl]-N-sulfanylbenzamide
CID 87204344
4-tert-butyl-N-(pyridin-2-ylmethylcarbamoyl)-N-sulfanylbenzamide
CID 89499214
N-(4-tert-butylphenyl)-2-(quinolin-8-ylamino)acetamide
CID 109008347
1-[3-(4-tert-butylphenoxy)propyl]-3-quinolin-8-ylurea
CID 108882910
(4-tert-butylphenyl)-quinolin-8-ylmethanone
CID 102581511
2,2-dimethyl-N-quinolin-8-ylpropanamide;molecular hydrogen
CID 143593011
4-(tert-butylsulfamoyl)-N-quinolin-8-ylbenzamide
CID 31542150
2,2-dimethyl-5-phenyl-N-quinolin-8-ylpentanamide
CID 132571622
2,2-dimethyl-N-[2-oxo-2-(quinolin-8-ylamino)ethyl]propanamide
CID 17424107
1-N-(2-cyanophenyl)-4-N-quinolin-8-ylbenzene-1,4-dicarboxamide
CID 109050221
4-(acetamidomethyl)-N-quinolin-8-ylbenzamide
CID 18196066

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-(quinolin-8-ylcarbamoyl)-N-sulfanylbenzamide?
The IUPAC name of 4-tert-butyl-N-(quinolin-8-ylcarbamoyl)-N-sulfanylbenzamide (CID 89499160) is 4-tert-butyl-N-(quinolin-8-ylcarbamoyl)-N-sulfanylbenzamide.
What is the SMILES notation for 4-tert-butyl-N-(quinolin-8-ylcarbamoyl)-N-sulfanylbenzamide?
The canonical SMILES for 4-tert-butyl-N-(quinolin-8-ylcarbamoyl)-N-sulfanylbenzamide is CC(C)(C)c1ccc(C(=O)N(S)C(=O)Nc2cccc3cccnc23)cc1.
What is the InChIKey of 4-tert-butyl-N-(quinolin-8-ylcarbamoyl)-N-sulfanylbenzamide?
The InChIKey is OXRKOSAPTDRISF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O2S/c1-21(2,3)16-11-9-15(10-12-16)19(25)24(27)20(26)23-17-8-4-6-14-7-5-13-22-18(14)17/h4-13,27H,1-3H3,(H,23,26).
What are the key properties of 4-tert-butyl-N-(quinolin-8-ylcarbamoyl)-N-sulfanylbenzamide?
4-tert-butyl-N-(quinolin-8-ylcarbamoyl)-N-sulfanylbenzamide has a molecular weight of 379.49 g/mol, XLogP of 5.05, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-(quinolin-8-ylcarbamoyl)-N-sulfanylbenzamide is sourced from PubChem (CID 89499160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).