(3-amino-2,5,6-trifluorophenyl)-quinolin-6-ylmethanone;propane-1-sulfonyl chloride;N-propylsulfonyl-N-[2,4,5-trifluoro-3-(quinoline-6-carbonyl)phenyl]propane-1-sulfonamide

C41H37ClF6N4O8S3 — CID 158457698

IUPAC(3-amino-2,5,6-trifluorophenyl)-quinolin-6-ylmethanone;propane-1-sulfonyl chloride;N-propylsulfonyl-N-[2,4,5-trifluoro-3-(quinoline-6-carbonyl)phenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Cl.CCCS(=O)(=O)N(c1cc(F)c(F)c(C(=O)c2ccc3ncccc3c2)c1F)S(=O)(=O)CCC.Nc1cc(F)c(F)c(C(=O)c2ccc3ncccc3c2)c1F
InChIInChI=1S/C22H21F3N2O5S2.C16H9F3N2O.C3H7ClO2S/c1-3-10-33(29,30)27(34(31,32)11-4-2)18-13-16(23)20(24)19(21(18)25)22(28)15-7-8-17-14(12-15)6-5-9-26-17;17-10-7-11(20)15(19)13(14(10)18)16(22)9-3-4-12-8(6-9)2-1-5-21-12;1-2-3-7(4,5)6/h5-9,12-13H,3-4,10-11H2,1-2H3;1-7H,20H2;2-3H2,1H3
InChIKeyHETVAIGNUUWXQB-UHFFFAOYSA-N
MW959.41 g/mol
LogP8.60
Rot. Bonds13

About (3-amino-2,5,6-trifluorophenyl)-quinolin-6-ylmethanone;propane-1-sulfonyl chloride;N-propylsulfonyl-N-[2,4,5-trifluoro-3-(quinoline-6-carbonyl)phenyl]propane-1-sulfonamide

(3-amino-2,5,6-trifluorophenyl)-quinolin-6-ylmethanone;propane-1-sulfonyl chloride;N-propylsulfonyl-N-[2,4,5-trifluoro-3-(quinoline-6-carbonyl)phenyl]propane-1-sulfonamide (PubChem CID 158457698) has the molecular formula C41H37ClF6N4O8S3 and a molecular weight of 959.41 g/mol. Its IUPAC name is (3-amino-2,5,6-trifluorophenyl)-quinolin-6-ylmethanone;propane-1-sulfonyl chloride;N-propylsulfonyl-N-[2,4,5-trifluoro-3-(quinoline-6-carbonyl)phenyl]propane-1-sulfonamide.

Molecular Properties

Compound Name(3-amino-2,5,6-trifluorophenyl)-quinolin-6-ylmethanone;propane-1-sulfonyl chloride;N-propylsulfonyl-N-[2,4,5-trifluoro-3-(quinoline-6-carbonyl)phenyl]propane-1-sulfonamide
PubChem CID158457698
Molecular FormulaC41H37ClF6N4O8S3
Molecular Weight959.41 g/mol
Exact Mass958.14
IUPAC Name(3-amino-2,5,6-trifluorophenyl)-quinolin-6-ylmethanone;propane-1-sulfonyl chloride;N-propylsulfonyl-N-[2,4,5-trifluoro-3-(quinoline-6-carbonyl)phenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Cl.CCCS(=O)(=O)N(c1cc(F)c(F)c(C(=O)c2ccc3ncccc3c2)c1F)S(=O)(=O)CCC.Nc1cc(F)c(F)c(C(=O)c2ccc3ncccc3c2)c1F
InChIInChI=1S/C22H21F3N2O5S2.C16H9F3N2O.C3H7ClO2S/c1-3-10-33(29,30)27(34(31,32)11-4-2)18-13-16(23)20(24)19(21(18)25)22(28)15-7-8-17-14(12-15)6-5-9-26-17;17-10-7-11(20)15(19)13(14(10)18)16(22)9-3-4-12-8(6-9)2-1-5-21-12;1-2-3-7(4,5)6/h5-9,12-13H,3-4,10-11H2,1-2H3;1-7H,20H2;2-3H2,1H3
InChIKeyHETVAIGNUUWXQB-UHFFFAOYSA-N
XLogP8.60
TPSA191.60 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500959.41
LogP ≤ 58.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

Quinolinium, 1-methyl-6-((p-(p-((1-methylquinolinium-6-yl)carbamoyl)benzamido)phenyl)carbamoyl)-, di-p-toluenesulfonate
CID 208957
N-(2-methyl-5-(3-(N-methylmethan-3-ylsulfonamido)benzamido)phenyl)quinoline-6-carboxamide
CID 44561800
Quinolinium, 1-ethyl-6-(p-((1-ethylquinolinium-6-yl)formamido)benzamido)-, di-p-toluenesulfonate
CID 204641
Quinolinium, 1-butyl-6-(p-(1-butyl-6-quinoliniocarbamoyl)carbaniloyl)-, ditosylate
CID 205945
Quinolinium, 1-ethyl-6-((p-(p-((1-ethylquinolinium-6-yl)carbamoyl)benzamido)phenyl)carbamoyl-, di-p-toluenesulfonate
CID 208959
Quinolinium, 1-propyl-6-((p-(p-((1-propylquinolinium-6-yl)carbamoyl)benzamido)phenyl)carbamoyl)-, di-p-toluenesulfonate
CID 208961
Quinolinium, 1-hexyl-6-(p-((1-hexylquinolinium-6-yl)formamido)benzamido)-, di-p-toluenesulfon
CID 209758
Methanesulfonamide, N-(4-((1-(3-quinolinylmethyl)-4-piperidinyl)carbonyl)phenyl)-, dihydrochloride
CID 3087201
N-[4-[1-(quinolin-3-ylmethyl)piperidine-4-carbonyl]phenyl]methanesulfonamide
CID 3087202
N-{3-[3-Benzoyl-8-(Trifluoromethyl)Quinolin-4-yl]Phenyl}Benzenesulfonamide
CID 11489473
N-{3-[3-Benzoyl-8-(Trifluoromethyl)Quinolin-4-yl]Phenyl}-4-(Trifluoromethyl)Benzenesulfonamide
CID 11490334
3-[6-[5-[(2,4-Difluorophenyl)sulfonylamino]-3-pyridinyl]quinolin-4-yl]benzamide
CID 59860149

Frequently Asked Questions

What is the IUPAC name of (3-amino-2,5,6-trifluorophenyl)-quinolin-6-ylmethanone;propane-1-sulfonyl chloride;N-propylsulfonyl-N-[2,4,5-trifluoro-3-(quinoline-6-carbonyl)phenyl]propane-1-sulfonamide?
The IUPAC name of (3-amino-2,5,6-trifluorophenyl)-quinolin-6-ylmethanone;propane-1-sulfonyl chloride;N-propylsulfonyl-N-[2,4,5-trifluoro-3-(quinoline-6-carbonyl)phenyl]propane-1-sulfonamide (CID 158457698) is (3-amino-2,5,6-trifluorophenyl)-quinolin-6-ylmethanone;propane-1-sulfonyl chloride;N-propylsulfonyl-N-[2,4,5-trifluoro-3-(quinoline-6-carbonyl)phenyl]propane-1-sulfonamide.
What is the SMILES notation for (3-amino-2,5,6-trifluorophenyl)-quinolin-6-ylmethanone;propane-1-sulfonyl chloride;N-propylsulfonyl-N-[2,4,5-trifluoro-3-(quinoline-6-carbonyl)phenyl]propane-1-sulfonamide?
The canonical SMILES for (3-amino-2,5,6-trifluorophenyl)-quinolin-6-ylmethanone;propane-1-sulfonyl chloride;N-propylsulfonyl-N-[2,4,5-trifluoro-3-(quinoline-6-carbonyl)phenyl]propane-1-sulfonamide is CCCS(=O)(=O)Cl.CCCS(=O)(=O)N(c1cc(F)c(F)c(C(=O)c2ccc3ncccc3c2)c1F)S(=O)(=O)CCC.Nc1cc(F)c(F)c(C(=O)c2ccc3ncccc3c2)c1F.
What is the InChIKey of (3-amino-2,5,6-trifluorophenyl)-quinolin-6-ylmethanone;propane-1-sulfonyl chloride;N-propylsulfonyl-N-[2,4,5-trifluoro-3-(quinoline-6-carbonyl)phenyl]propane-1-sulfonamide?
The InChIKey is HETVAIGNUUWXQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N2O5S2.C16H9F3N2O.C3H7ClO2S/c1-3-10-33(29,30)27(34(31,32)11-4-2)18-13-16(23)20(24)19(21(18)25)22(28)15-7-8-17-14(12-15)6-5-9-26-17;17-10-7-11(20)15(19)13(14(10)18)16(22)9-3-4-12-8(6-9)2-1-5-21-12;1-2-3-7(4,5)6/h5-9,12-13H,3-4,10-11H2,1-2H3;1-7H,20H2;2-3H2,1H3.
What are the key properties of (3-amino-2,5,6-trifluorophenyl)-quinolin-6-ylmethanone;propane-1-sulfonyl chloride;N-propylsulfonyl-N-[2,4,5-trifluoro-3-(quinoline-6-carbonyl)phenyl]propane-1-sulfonamide?
(3-amino-2,5,6-trifluorophenyl)-quinolin-6-ylmethanone;propane-1-sulfonyl chloride;N-propylsulfonyl-N-[2,4,5-trifluoro-3-(quinoline-6-carbonyl)phenyl]propane-1-sulfonamide has a molecular weight of 959.41 g/mol, XLogP of 8.60, 13 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-2,5,6-trifluorophenyl)-quinolin-6-ylmethanone;propane-1-sulfonyl chloride;N-propylsulfonyl-N-[2,4,5-trifluoro-3-(quinoline-6-carbonyl)phenyl]propane-1-sulfonamide is sourced from PubChem (CID 158457698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).