N-[[1-[(4-methylphenyl)methyl]pyrrol-2-yl]methyl]-N-propan-2-ylquinoline-8-sulfonamide

C25H27N3O2S — CID 3546856

IUPACN-[[1-[(4-methylphenyl)methyl]pyrrol-2-yl]methyl]-N-propan-2-ylquinoline-8-sulfonamide
SMILESCc1ccc(Cn2cccc2CN(C(C)C)S(=O)(=O)c2cccc3cccnc23)cc1
InChIInChI=1S/C25H27N3O2S/c1-19(2)28(31(29,30)24-10-4-7-22-8-5-15-26-25(22)24)18-23-9-6-16-27(23)17-21-13-11-20(3)12-14-21/h4-16,19H,17-18H2,1-3H3
InChIKeyHPIPHAHOJJIDMM-UHFFFAOYSA-N
MW433.58 g/mol
LogP4.99
Rot. Bonds7

About N-[[1-[(4-methylphenyl)methyl]pyrrol-2-yl]methyl]-N-propan-2-ylquinoline-8-sulfonamide

N-[[1-[(4-methylphenyl)methyl]pyrrol-2-yl]methyl]-N-propan-2-ylquinoline-8-sulfonamide (PubChem CID 3546856) has the molecular formula C25H27N3O2S and a molecular weight of 433.58 g/mol. Its IUPAC name is N-[[1-[(4-methylphenyl)methyl]pyrrol-2-yl]methyl]-N-propan-2-ylquinoline-8-sulfonamide.

Molecular Properties

Compound NameN-[[1-[(4-methylphenyl)methyl]pyrrol-2-yl]methyl]-N-propan-2-ylquinoline-8-sulfonamide
PubChem CID3546856
Molecular FormulaC25H27N3O2S
Molecular Weight433.58 g/mol
Exact Mass433.18
IUPAC NameN-[[1-[(4-methylphenyl)methyl]pyrrol-2-yl]methyl]-N-propan-2-ylquinoline-8-sulfonamide
SMILESCc1ccc(Cn2cccc2CN(C(C)C)S(=O)(=O)c2cccc3cccnc23)cc1
InChIInChI=1S/C25H27N3O2S/c1-19(2)28(31(29,30)24-10-4-7-22-8-5-15-26-25(22)24)18-23-9-6-16-27(23)17-21-13-11-20(3)12-14-21/h4-16,19H,17-18H2,1-3H3
InChIKeyHPIPHAHOJJIDMM-UHFFFAOYSA-N
XLogP4.99
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.58
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-chloro-N-[[1-[(4-methylphenyl)methyl]pyrrol-2-yl]methyl]-N-propan-2-ylbenzenesulfonamide
CID 3925857
N,N-bis(4-methylphenyl)quinoline-8-sulfonamide
CID 3737417
N-butyl-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]quinoline-8-sulfonamide
CID 42763604
N,N-di(butan-2-yl)quinoline-8-sulfonamide
CID 4185398
2-[butan-2-yl(quinolin-8-ylsulfonyl)amino]-N-cyclopropyl-N-[(1-methylpyrrol-2-yl)methyl]acetamide
CID 4291549
4-fluoro-N-[[1-[(4-methylphenyl)methyl]pyrrol-2-yl]methyl]-N-propan-2-ylbenzamide
CID 42762727
N-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]quinoline-8-sulfonamide
CID 22203069
(2R)-3-methyl-N-[(4-methylphenyl)methyl]-2-(quinolin-8-ylsulfonylamino)butanamide
CID 92708584
N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-2-[3-ethoxypropyl(quinolin-8-ylsulfonyl)amino]-N-(2-methylpropyl)acetamide
CID 3625111
N-[[1-[(4-methylphenyl)methyl]pyrrol-2-yl]methyl]-N-propan-2-ylfuran-2-carboxamide
CID 42762739
[4-[[propan-2-yl(quinolin-8-ylsulfonyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 5064565
[4-[[[(2S)-butan-2-yl]-quinolin-8-ylsulfonylamino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 98366170

Frequently Asked Questions

What is the IUPAC name of N-[[1-[(4-methylphenyl)methyl]pyrrol-2-yl]methyl]-N-propan-2-ylquinoline-8-sulfonamide?
The IUPAC name of N-[[1-[(4-methylphenyl)methyl]pyrrol-2-yl]methyl]-N-propan-2-ylquinoline-8-sulfonamide (CID 3546856) is N-[[1-[(4-methylphenyl)methyl]pyrrol-2-yl]methyl]-N-propan-2-ylquinoline-8-sulfonamide.
What is the SMILES notation for N-[[1-[(4-methylphenyl)methyl]pyrrol-2-yl]methyl]-N-propan-2-ylquinoline-8-sulfonamide?
The canonical SMILES for N-[[1-[(4-methylphenyl)methyl]pyrrol-2-yl]methyl]-N-propan-2-ylquinoline-8-sulfonamide is Cc1ccc(Cn2cccc2CN(C(C)C)S(=O)(=O)c2cccc3cccnc23)cc1.
What is the InChIKey of N-[[1-[(4-methylphenyl)methyl]pyrrol-2-yl]methyl]-N-propan-2-ylquinoline-8-sulfonamide?
The InChIKey is HPIPHAHOJJIDMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O2S/c1-19(2)28(31(29,30)24-10-4-7-22-8-5-15-26-25(22)24)18-23-9-6-16-27(23)17-21-13-11-20(3)12-14-21/h4-16,19H,17-18H2,1-3H3.
What are the key properties of N-[[1-[(4-methylphenyl)methyl]pyrrol-2-yl]methyl]-N-propan-2-ylquinoline-8-sulfonamide?
N-[[1-[(4-methylphenyl)methyl]pyrrol-2-yl]methyl]-N-propan-2-ylquinoline-8-sulfonamide has a molecular weight of 433.58 g/mol, XLogP of 4.99, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(4-methylphenyl)methyl]pyrrol-2-yl]methyl]-N-propan-2-ylquinoline-8-sulfonamide is sourced from PubChem (CID 3546856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).