N-butyl-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]quinoline-8-sulfonamide

C26H26F3N3O2S — CID 42763604

IUPACN-butyl-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]quinoline-8-sulfonamide
SMILESCCCCN(Cc1cccn1Cc1cccc(C(F)(F)F)c1)S(=O)(=O)c1cccc2cccnc12
InChIInChI=1S/C26H26F3N3O2S/c1-2-3-16-32(35(33,34)24-13-5-9-21-10-6-14-30-25(21)24)19-23-12-7-15-31(23)18-20-8-4-11-22(17-20)26(27,28)29/h4-15,17H,2-3,16,18-19H2,1H3
InChIKeyORZZEHYGNBXUML-UHFFFAOYSA-N
MW501.57 g/mol
LogP6.09
Rot. Bonds9

About N-butyl-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]quinoline-8-sulfonamide

N-butyl-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]quinoline-8-sulfonamide (PubChem CID 42763604) has the molecular formula C26H26F3N3O2S and a molecular weight of 501.57 g/mol. Its IUPAC name is N-butyl-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]quinoline-8-sulfonamide.

Molecular Properties

Compound NameN-butyl-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]quinoline-8-sulfonamide
PubChem CID42763604
Molecular FormulaC26H26F3N3O2S
Molecular Weight501.57 g/mol
Exact Mass501.17
IUPAC NameN-butyl-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]quinoline-8-sulfonamide
SMILESCCCCN(Cc1cccn1Cc1cccc(C(F)(F)F)c1)S(=O)(=O)c1cccc2cccnc12
InChIInChI=1S/C26H26F3N3O2S/c1-2-3-16-32(35(33,34)24-13-5-9-21-10-6-14-30-25(21)24)19-23-12-7-15-31(23)18-20-8-4-11-22(17-20)26(27,28)29/h4-15,17H,2-3,16,18-19H2,1H3
InChIKeyORZZEHYGNBXUML-UHFFFAOYSA-N
XLogP6.09
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.57
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-butyl-3-tert-butyl-1-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]urea
CID 3888000
N-pentyl-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]propanamide
CID 5032060
N-butyl-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]cyclopropanecarboxamide
CID 42763441
N-pentyl-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]hexanamide
CID 4568943
N-butyl-3-chloro-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]benzamide
CID 5095657
N-[[1-[(4-methylphenyl)methyl]pyrrol-2-yl]methyl]-N-propan-2-ylquinoline-8-sulfonamide
CID 3546856
N-butyl-2-methoxy-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]benzamide
CID 5214112
N-[2-[butyl-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-ethyl-2-phenylacetamide
CID 4676986
N-[(1-benzylpyrrol-2-yl)methyl]-N-butyl-3-(trifluoromethyl)benzamide
CID 3342497
N-[2-[butyl-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-ethylbenzamide
CID 3505126
N-ethyl-N-[2-oxo-2-[pentyl-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]amino]ethyl]pentanamide
CID 3587109
N-[2-[butyl-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-ethyl-4-fluorobenzamide
CID 3359910

Frequently Asked Questions

What is the IUPAC name of N-butyl-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]quinoline-8-sulfonamide?
The IUPAC name of N-butyl-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]quinoline-8-sulfonamide (CID 42763604) is N-butyl-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]quinoline-8-sulfonamide.
What is the SMILES notation for N-butyl-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]quinoline-8-sulfonamide?
The canonical SMILES for N-butyl-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]quinoline-8-sulfonamide is CCCCN(Cc1cccn1Cc1cccc(C(F)(F)F)c1)S(=O)(=O)c1cccc2cccnc12.
What is the InChIKey of N-butyl-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]quinoline-8-sulfonamide?
The InChIKey is ORZZEHYGNBXUML-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F3N3O2S/c1-2-3-16-32(35(33,34)24-13-5-9-21-10-6-14-30-25(21)24)19-23-12-7-15-31(23)18-20-8-4-11-22(17-20)26(27,28)29/h4-15,17H,2-3,16,18-19H2,1H3.
What are the key properties of N-butyl-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]quinoline-8-sulfonamide?
N-butyl-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]quinoline-8-sulfonamide has a molecular weight of 501.57 g/mol, XLogP of 6.09, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]quinoline-8-sulfonamide is sourced from PubChem (CID 42763604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).