4-(4-tert-butylphenyl)sulfonyl-N-(furan-2-ylmethyl)-1-quinolin-6-ylsulfonylpiperazine-2-carboxamide

C29H32N4O6S2 — CID 68886800

IUPAC4-(4-tert-butylphenyl)sulfonyl-N-(furan-2-ylmethyl)-1-quinolin-6-ylsulfonylpiperazine-2-carboxamide
SMILESCC(C)(C)c1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc4ncccc4c3)C(C(=O)NCc3ccco3)C2)cc1
InChIInChI=1S/C29H32N4O6S2/c1-29(2,3)22-8-10-24(11-9-22)40(35,36)32-15-16-33(27(20-32)28(34)31-19-23-7-5-17-39-23)41(37,38)25-12-13-26-21(18-25)6-4-14-30-26/h4-14,17-18,27H,15-16,19-20H2,1-3H3,(H,31,34)
InChIKeyFLKDJZUKYKGBGH-UHFFFAOYSA-N
MW596.73 g/mol
LogP3.51
Rot. Bonds7

About 4-(4-tert-butylphenyl)sulfonyl-N-(furan-2-ylmethyl)-1-quinolin-6-ylsulfonylpiperazine-2-carboxamide

4-(4-tert-butylphenyl)sulfonyl-N-(furan-2-ylmethyl)-1-quinolin-6-ylsulfonylpiperazine-2-carboxamide (PubChem CID 68886800) has the molecular formula C29H32N4O6S2 and a molecular weight of 596.73 g/mol. Its IUPAC name is 4-(4-tert-butylphenyl)sulfonyl-N-(furan-2-ylmethyl)-1-quinolin-6-ylsulfonylpiperazine-2-carboxamide.

Molecular Properties

Compound Name4-(4-tert-butylphenyl)sulfonyl-N-(furan-2-ylmethyl)-1-quinolin-6-ylsulfonylpiperazine-2-carboxamide
PubChem CID68886800
Molecular FormulaC29H32N4O6S2
Molecular Weight596.73 g/mol
Exact Mass596.18
IUPAC Name4-(4-tert-butylphenyl)sulfonyl-N-(furan-2-ylmethyl)-1-quinolin-6-ylsulfonylpiperazine-2-carboxamide
SMILESCC(C)(C)c1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc4ncccc4c3)C(C(=O)NCc3ccco3)C2)cc1
InChIInChI=1S/C29H32N4O6S2/c1-29(2,3)22-8-10-24(11-9-22)40(35,36)32-15-16-33(27(20-32)28(34)31-19-23-7-5-17-39-23)41(37,38)25-12-13-26-21(18-25)6-4-14-30-26/h4-14,17-18,27H,15-16,19-20H2,1-3H3,(H,31,34)
InChIKeyFLKDJZUKYKGBGH-UHFFFAOYSA-N
XLogP3.51
TPSA129.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.73
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2R)-4-(4-tert-butylphenyl)sulfonyl-N-[(1S)-3-hydroxy-1-phenylpropyl]-1-quinolin-6-ylsulfonylpiperazine-2-carboxamide
CID 68887777
(2S)-N-(furan-2-ylmethyl)-1-quinolin-8-ylsulfonylpyrrolidine-2-carboxamide
CID 51035281
1-benzoyl-N-(furan-2-ylmethyl)-4-(4-phenylphenyl)sulfonylpiperazine-2-carboxamide
CID 68885177
(2S)-4-(4-tert-butylphenyl)sulfonyl-N-(3-hydroxy-1-phenylpropyl)-1-quinolin-8-ylsulfonylpiperazine-2-carboxamide
CID 10326922
(2R)-1-(4-chlorophenyl)sulfonyl-N-(furan-2-ylmethyl)pyrrolidine-2-carboxamide
CID 1084870
N-(furan-2-ylmethyl)-1-(6-piperidin-1-ylsulfonylquinolin-2-yl)piperidine-3-carboxamide
CID 50769372
1,4-bis(benzenesulfonyl)-N-(pyridin-3-ylmethyl)piperazine-2-carboxamide
CID 2864325
(3R)-N-(furan-2-ylmethyl)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 1456683
1,4-bis(benzenesulfonyl)-N-(2-tert-butylsulfanylethyl)piperazine-2-carboxamide
CID 4994357
(2R)-N-(furan-2-ylmethyl)-1-(1-propan-2-ylbenzotriazol-5-yl)sulfonylpiperidine-2-carboxamide
CID 92871306
1-(4-ethoxyphenyl)sulfonyl-N-(furan-2-ylmethyl)piperidine-3-carboxamide
CID 2988575
6-[[(1R,5S)-3-azabicyclo[3.2.0]heptan-3-yl]sulfonyl]quinoline
CID 167907378

Frequently Asked Questions

What is the IUPAC name of 4-(4-tert-butylphenyl)sulfonyl-N-(furan-2-ylmethyl)-1-quinolin-6-ylsulfonylpiperazine-2-carboxamide?
The IUPAC name of 4-(4-tert-butylphenyl)sulfonyl-N-(furan-2-ylmethyl)-1-quinolin-6-ylsulfonylpiperazine-2-carboxamide (CID 68886800) is 4-(4-tert-butylphenyl)sulfonyl-N-(furan-2-ylmethyl)-1-quinolin-6-ylsulfonylpiperazine-2-carboxamide.
What is the SMILES notation for 4-(4-tert-butylphenyl)sulfonyl-N-(furan-2-ylmethyl)-1-quinolin-6-ylsulfonylpiperazine-2-carboxamide?
The canonical SMILES for 4-(4-tert-butylphenyl)sulfonyl-N-(furan-2-ylmethyl)-1-quinolin-6-ylsulfonylpiperazine-2-carboxamide is CC(C)(C)c1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc4ncccc4c3)C(C(=O)NCc3ccco3)C2)cc1.
What is the InChIKey of 4-(4-tert-butylphenyl)sulfonyl-N-(furan-2-ylmethyl)-1-quinolin-6-ylsulfonylpiperazine-2-carboxamide?
The InChIKey is FLKDJZUKYKGBGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N4O6S2/c1-29(2,3)22-8-10-24(11-9-22)40(35,36)32-15-16-33(27(20-32)28(34)31-19-23-7-5-17-39-23)41(37,38)25-12-13-26-21(18-25)6-4-14-30-26/h4-14,17-18,27H,15-16,19-20H2,1-3H3,(H,31,34).
What are the key properties of 4-(4-tert-butylphenyl)sulfonyl-N-(furan-2-ylmethyl)-1-quinolin-6-ylsulfonylpiperazine-2-carboxamide?
4-(4-tert-butylphenyl)sulfonyl-N-(furan-2-ylmethyl)-1-quinolin-6-ylsulfonylpiperazine-2-carboxamide has a molecular weight of 596.73 g/mol, XLogP of 3.51, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-tert-butylphenyl)sulfonyl-N-(furan-2-ylmethyl)-1-quinolin-6-ylsulfonylpiperazine-2-carboxamide is sourced from PubChem (CID 68886800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).