2,6-difluoro-3-(propylsulfonylamino)benzoic acid;2,6-difluoro-3-(propylsulfonylamino)-N-quinolin-3-ylbenzamide;methane;quinolin-3-amine

C39H40F4N6O7S2 — CID 161480982

IUPAC2,6-difluoro-3-(propylsulfonylamino)benzoic acid;2,6-difluoro-3-(propylsulfonylamino)-N-quinolin-3-ylbenzamide;methane;quinolin-3-amine
SMILESC.CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3ccccc3c2)c1F.CCCS(=O)(=O)Nc1ccc(F)c(C(=O)O)c1F.Nc1cnc2ccccc2c1
InChIInChI=1S/C19H17F2N3O3S.C10H11F2NO4S.C9H8N2.CH4/c1-2-9-28(26,27)24-16-8-7-14(20)17(18(16)21)19(25)23-13-10-12-5-3-4-6-15(12)22-11-13;1-2-5-18(16,17)13-7-4-3-6(11)8(9(7)12)10(14)15;10-8-5-7-3-1-2-4-9(7)11-6-8;/h3-8,10-11,24H,2,9H2,1H3,(H,23,25);3-4,13H,2,5H2,1H3,(H,14,15);1-6H,10H2;1H4
InChIKeyWEIRJZQVRBAZIL-UHFFFAOYSA-N
MW844.91 g/mol
LogP8.18
Rot. Bonds11

About 2,6-difluoro-3-(propylsulfonylamino)benzoic acid;2,6-difluoro-3-(propylsulfonylamino)-N-quinolin-3-ylbenzamide;methane;quinolin-3-amine

2,6-difluoro-3-(propylsulfonylamino)benzoic acid;2,6-difluoro-3-(propylsulfonylamino)-N-quinolin-3-ylbenzamide;methane;quinolin-3-amine (PubChem CID 161480982) has the molecular formula C39H40F4N6O7S2 and a molecular weight of 844.91 g/mol. Its IUPAC name is 2,6-difluoro-3-(propylsulfonylamino)benzoic acid;2,6-difluoro-3-(propylsulfonylamino)-N-quinolin-3-ylbenzamide;methane;quinolin-3-amine.

Molecular Properties

Compound Name2,6-difluoro-3-(propylsulfonylamino)benzoic acid;2,6-difluoro-3-(propylsulfonylamino)-N-quinolin-3-ylbenzamide;methane;quinolin-3-amine
PubChem CID161480982
Molecular FormulaC39H40F4N6O7S2
Molecular Weight844.91 g/mol
Exact Mass844.23
IUPAC Name2,6-difluoro-3-(propylsulfonylamino)benzoic acid;2,6-difluoro-3-(propylsulfonylamino)-N-quinolin-3-ylbenzamide;methane;quinolin-3-amine
SMILESC.CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3ccccc3c2)c1F.CCCS(=O)(=O)Nc1ccc(F)c(C(=O)O)c1F.Nc1cnc2ccccc2c1
InChIInChI=1S/C19H17F2N3O3S.C10H11F2NO4S.C9H8N2.CH4/c1-2-9-28(26,27)24-16-8-7-14(20)17(18(16)21)19(25)23-13-10-12-5-3-4-6-15(12)22-11-13;1-2-5-18(16,17)13-7-4-3-6(11)8(9(7)12)10(14)15;10-8-5-7-3-1-2-4-9(7)11-6-8;/h3-8,10-11,24H,2,9H2,1H3,(H,23,25);3-4,13H,2,5H2,1H3,(H,14,15);1-6H,10H2;1H4
InChIKeyWEIRJZQVRBAZIL-UHFFFAOYSA-N
XLogP8.18
TPSA210.54 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500844.91
LogP ≤ 58.18
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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Related Compounds

4-[2-Fluoro-1,3-dioxo-1,3-bis(quinolin-8-ylamino)propan-2-yl]benzoic acid
CID 68213371
3-[(6-Fluoro-2-pyridin-4-ylquinoline-4-carbonyl)amino]benzoic acid
CID 155202457
3-[[6-Fluoro-1-[3-[4-[(6-fluoroquinolin-4-yl)amino]-2-[[5-(pyridin-4-ylamino)-3-pyridinyl]carbamoyl]phenyl]-2-methylpropyl]quinolin-1-ium-4-yl]amino]benzoic acid
CID 157042791
3-[2-[3-(Propan-2-ylsulfonylamino)phenyl]ethyl]benzoic acid;3-[2-[3-(quinolin-8-ylsulfonylamino)phenyl]ethyl]benzoic acid;3-[2-[3-(2,2,2-trifluoroethylsulfonylamino)phenyl]ethyl]benzoic acid
CID 157938636
2-Fluoro-3-[[6-fluoro-1-[4-fluoro-3-[(6-fluoroquinolin-4-yl)amino]-5-[[3-(pyridin-4-ylamino)phenyl]carbamoyl]phenyl]quinolin-1-ium-4-yl]amino]benzoic acid
CID 170013350
N-hydroxy-4-[2-methyl-3-(quinolin-3-ylamino)prop-1-enyl]benzamide;4-[2-methyl-3-(quinolin-3-ylamino)prop-1-enyl]benzoic acid
CID 87892792
3-[4-[4-(Quinolin-8-ylsulfonylamino)benzoyl]piperazin-1-yl]benzoic acid
CID 123420452
deuterio(fluoro)methane;4-iodobenzoic acid;4-iodo-N-quinolin-8-ylbenzamide;quinolin-8-amine
CID 157341553
(1S)-1-cyclohexylethanamine;N-[(1S)-1-cyclohexylethyl]-3-(methanesulfonamido)-2-phenylquinoline-4-carboxamide;3-(methanesulfonamido)-2-phenylquinoline-4-carboxylic acid
CID 157352816
2,4-dimethyl-1-phenylpent-4-en-2-amine;N-(2,4-dimethyl-1-phenylpent-4-en-2-yl)-8-fluoroquinoline-3-carboxamide;N-(2,4-dimethyl-1-phenylpent-4-en-2-yl)-2-methylpropane-2-sulfinamide;8-fluoroquinoline-3-carboxylic acid
CID 157784383
2,6-difluoro-3-(propylsulfonylamino)benzoic acid;N-[2,4-difluoro-3-(2-quinolin-3-ylacetyl)phenyl]propane-1-sulfonamide;quinolin-3-amine
CID 157935145
N-[2,4-difluoro-3-(quinoxaline-6-carbonyl)phenyl]propane-1-sulfonamide;methoxyethane;N-methoxy-N-methylquinoxaline-6-carboxamide;quinoxaline-6-carboxylic acid
CID 158090082

Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-3-(propylsulfonylamino)benzoic acid;2,6-difluoro-3-(propylsulfonylamino)-N-quinolin-3-ylbenzamide;methane;quinolin-3-amine?
The IUPAC name of 2,6-difluoro-3-(propylsulfonylamino)benzoic acid;2,6-difluoro-3-(propylsulfonylamino)-N-quinolin-3-ylbenzamide;methane;quinolin-3-amine (CID 161480982) is 2,6-difluoro-3-(propylsulfonylamino)benzoic acid;2,6-difluoro-3-(propylsulfonylamino)-N-quinolin-3-ylbenzamide;methane;quinolin-3-amine.
What is the SMILES notation for 2,6-difluoro-3-(propylsulfonylamino)benzoic acid;2,6-difluoro-3-(propylsulfonylamino)-N-quinolin-3-ylbenzamide;methane;quinolin-3-amine?
The canonical SMILES for 2,6-difluoro-3-(propylsulfonylamino)benzoic acid;2,6-difluoro-3-(propylsulfonylamino)-N-quinolin-3-ylbenzamide;methane;quinolin-3-amine is C.CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3ccccc3c2)c1F.CCCS(=O)(=O)Nc1ccc(F)c(C(=O)O)c1F.Nc1cnc2ccccc2c1.
What is the InChIKey of 2,6-difluoro-3-(propylsulfonylamino)benzoic acid;2,6-difluoro-3-(propylsulfonylamino)-N-quinolin-3-ylbenzamide;methane;quinolin-3-amine?
The InChIKey is WEIRJZQVRBAZIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F2N3O3S.C10H11F2NO4S.C9H8N2.CH4/c1-2-9-28(26,27)24-16-8-7-14(20)17(18(16)21)19(25)23-13-10-12-5-3-4-6-15(12)22-11-13;1-2-5-18(16,17)13-7-4-3-6(11)8(9(7)12)10(14)15;10-8-5-7-3-1-2-4-9(7)11-6-8;/h3-8,10-11,24H,2,9H2,1H3,(H,23,25);3-4,13H,2,5H2,1H3,(H,14,15);1-6H,10H2;1H4.
What are the key properties of 2,6-difluoro-3-(propylsulfonylamino)benzoic acid;2,6-difluoro-3-(propylsulfonylamino)-N-quinolin-3-ylbenzamide;methane;quinolin-3-amine?
2,6-difluoro-3-(propylsulfonylamino)benzoic acid;2,6-difluoro-3-(propylsulfonylamino)-N-quinolin-3-ylbenzamide;methane;quinolin-3-amine has a molecular weight of 844.91 g/mol, XLogP of 8.18, 11 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-3-(propylsulfonylamino)benzoic acid;2,6-difluoro-3-(propylsulfonylamino)-N-quinolin-3-ylbenzamide;methane;quinolin-3-amine is sourced from PubChem (CID 161480982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).