N-[2-sulfanyl-4-[4-[[4-(trifluoromethyl)phenyl]methyl]piperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide

C29H26F3N3O3S2 — CID 151271555

IUPACN-[2-sulfanyl-4-[4-[[4-(trifluoromethyl)phenyl]methyl]piperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide
SMILESO=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)c(S)c1)N1CCC(Cc2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C29H26F3N3O3S2/c30-29(31,32)23-9-6-19(7-10-23)17-20-12-15-35(16-13-20)28(36)22-8-11-24(25(39)18-22)34-40(37,38)26-5-1-3-21-4-2-14-33-27(21)26/h1-11,14,18,20,34,39H,12-13,15-17H2
InChIKeyNWMCMHAECLLDRQ-UHFFFAOYSA-N
MW585.67 g/mol
LogP6.44
Rot. Bonds6

About N-[2-sulfanyl-4-[4-[[4-(trifluoromethyl)phenyl]methyl]piperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide

N-[2-sulfanyl-4-[4-[[4-(trifluoromethyl)phenyl]methyl]piperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide (PubChem CID 151271555) has the molecular formula C29H26F3N3O3S2 and a molecular weight of 585.67 g/mol. Its IUPAC name is N-[2-sulfanyl-4-[4-[[4-(trifluoromethyl)phenyl]methyl]piperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide.

Molecular Properties

Compound NameN-[2-sulfanyl-4-[4-[[4-(trifluoromethyl)phenyl]methyl]piperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide
PubChem CID151271555
Molecular FormulaC29H26F3N3O3S2
Molecular Weight585.67 g/mol
Exact Mass585.14
IUPAC NameN-[2-sulfanyl-4-[4-[[4-(trifluoromethyl)phenyl]methyl]piperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide
SMILESO=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)c(S)c1)N1CCC(Cc2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C29H26F3N3O3S2/c30-29(31,32)23-9-6-19(7-10-23)17-20-12-15-35(16-13-20)28(36)22-8-11-24(25(39)18-22)34-40(37,38)26-5-1-3-21-4-2-14-33-27(21)26/h1-11,14,18,20,34,39H,12-13,15-17H2
InChIKeyNWMCMHAECLLDRQ-UHFFFAOYSA-N
XLogP6.44
TPSA79.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.67
LogP ≤ 56.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-fluoro-4-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
CID 59635310
N-[2-(trifluoromethyl)-4-[4-[5-(trifluoromethyl)pyridine-3-carbonyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
CID 134404473
N-[4-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane-1-carbonyl]phenyl]quinoline-8-sulfonamide
CID 59634872
N-[4-(cyclopentylmethyl)phenyl]-4-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperazine-1-carboxamide
CID 129042731
N-[2-fluoro-4-[4-(pyridin-4-ylmethyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
CID 67505097
N-[4-[4-[(3,5-difluorophenyl)methyl]piperazine-1-carbonyl]-2-(trifluoromethoxy)phenyl]quinoline-8-sulfonamide
CID 134404664
N-[2-methoxy-4-[4-(pyridin-4-ylmethyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
CID 59634765
cyclopentane;methyl 4-[4-(quinolin-8-ylsulfonylamino)-3-(trifluoromethoxy)benzoyl]piperazine-1-carboxylate
CID 174712671
N-[4-[4-[(3-fluoro-2-pyridinyl)methyl]piperazine-1-carbonyl]-2-methoxyphenyl]quinoline-8-sulfonamide
CID 67505105
N-[4-[4-[(3,5-dichlorophenyl)methyl]piperazine-1-carbonyl]-2-fluorophenyl]quinoline-8-sulfonamide
CID 59634800
N-[4-[4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl]-2-methoxyphenyl]quinoline-8-sulfonamide
CID 59635197
[5-[4-(2-phenylacetyl)-1,4-diazepane-1-carbonyl]-2-(quinolin-8-ylsulfonylamino)phenyl] 2,2,2-trifluoroacetate
CID 123644667

Frequently Asked Questions

What is the IUPAC name of N-[2-sulfanyl-4-[4-[[4-(trifluoromethyl)phenyl]methyl]piperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide?
The IUPAC name of N-[2-sulfanyl-4-[4-[[4-(trifluoromethyl)phenyl]methyl]piperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide (CID 151271555) is N-[2-sulfanyl-4-[4-[[4-(trifluoromethyl)phenyl]methyl]piperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide.
What is the SMILES notation for N-[2-sulfanyl-4-[4-[[4-(trifluoromethyl)phenyl]methyl]piperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide?
The canonical SMILES for N-[2-sulfanyl-4-[4-[[4-(trifluoromethyl)phenyl]methyl]piperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide is O=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)c(S)c1)N1CCC(Cc2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of N-[2-sulfanyl-4-[4-[[4-(trifluoromethyl)phenyl]methyl]piperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide?
The InChIKey is NWMCMHAECLLDRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F3N3O3S2/c30-29(31,32)23-9-6-19(7-10-23)17-20-12-15-35(16-13-20)28(36)22-8-11-24(25(39)18-22)34-40(37,38)26-5-1-3-21-4-2-14-33-27(21)26/h1-11,14,18,20,34,39H,12-13,15-17H2.
What are the key properties of N-[2-sulfanyl-4-[4-[[4-(trifluoromethyl)phenyl]methyl]piperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide?
N-[2-sulfanyl-4-[4-[[4-(trifluoromethyl)phenyl]methyl]piperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide has a molecular weight of 585.67 g/mol, XLogP of 6.44, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-sulfanyl-4-[4-[[4-(trifluoromethyl)phenyl]methyl]piperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide is sourced from PubChem (CID 151271555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).