(1S)-N-(6-fluoro-2-pyridinyl)-1-[2-(4-methoxyphenyl)-4-(trifluoromethyl)phenyl]-2,3-dihydro-1H-indene-5-sulfonamide

C28H22F4N2O3S — CID 154031696

IUPAC(1S)-N-(6-fluoro-2-pyridinyl)-1-[2-(4-methoxyphenyl)-4-(trifluoromethyl)phenyl]-2,3-dihydro-1H-indene-5-sulfonamide
SMILESCOc1ccc(-c2cc(C(F)(F)F)ccc2[C@H]2CCc3cc(S(=O)(=O)Nc4cccc(F)n4)ccc32)cc1
InChIInChI=1S/C28H22F4N2O3S/c1-37-20-9-5-17(6-10-20)25-16-19(28(30,31)32)8-13-24(25)23-12-7-18-15-21(11-14-22(18)23)38(35,36)34-27-4-2-3-26(29)33-27/h2-6,8-11,13-16,23H,7,12H2,1H3,(H,33,34)/t23-/m0/s1
InChIKeyLQRAMOCIHBKHMF-QHCPKHFHSA-N
MW542.55 g/mol
LogP6.79
Rot. Bonds6

About (1S)-N-(6-fluoro-2-pyridinyl)-1-[2-(4-methoxyphenyl)-4-(trifluoromethyl)phenyl]-2,3-dihydro-1H-indene-5-sulfonamide

(1S)-N-(6-fluoro-2-pyridinyl)-1-[2-(4-methoxyphenyl)-4-(trifluoromethyl)phenyl]-2,3-dihydro-1H-indene-5-sulfonamide (PubChem CID 154031696) has the molecular formula C28H22F4N2O3S and a molecular weight of 542.55 g/mol. Its IUPAC name is (1S)-N-(6-fluoro-2-pyridinyl)-1-[2-(4-methoxyphenyl)-4-(trifluoromethyl)phenyl]-2,3-dihydro-1H-indene-5-sulfonamide.

Molecular Properties

Compound Name(1S)-N-(6-fluoro-2-pyridinyl)-1-[2-(4-methoxyphenyl)-4-(trifluoromethyl)phenyl]-2,3-dihydro-1H-indene-5-sulfonamide
PubChem CID154031696
Molecular FormulaC28H22F4N2O3S
Molecular Weight542.55 g/mol
Exact Mass542.13
IUPAC Name(1S)-N-(6-fluoro-2-pyridinyl)-1-[2-(4-methoxyphenyl)-4-(trifluoromethyl)phenyl]-2,3-dihydro-1H-indene-5-sulfonamide
SMILESCOc1ccc(-c2cc(C(F)(F)F)ccc2[C@H]2CCc3cc(S(=O)(=O)Nc4cccc(F)n4)ccc32)cc1
InChIInChI=1S/C28H22F4N2O3S/c1-37-20-9-5-17(6-10-20)25-16-19(28(30,31)32)8-13-24(25)23-12-7-18-15-21(11-14-22(18)23)38(35,36)34-27-4-2-3-26(29)33-27/h2-6,8-11,13-16,23H,7,12H2,1H3,(H,33,34)/t23-/m0/s1
InChIKeyLQRAMOCIHBKHMF-QHCPKHFHSA-N
XLogP6.79
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.55
LogP ≤ 56.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

N-(6-fluoro-2-pyridinyl)-1-[2-(4-methoxyphenyl)-4-(trifluoromethyl)phenyl]-2,3-dihydro-1H-indene-5-sulfonamide
CID 154031718
(1S)-1-[2-(2,4-difluorophenyl)-4-(trifluoromethyl)phenyl]-N-(6-fluoro-2-pyridinyl)-2,3-dihydro-1H-indene-5-sulfonamide
CID 135325077
N-(6-fluoro-2-pyridinyl)-1-[2-(4-methylpiperazin-1-yl)-4-(trifluoromethyl)phenyl]-2,3-dihydro-1H-indene-5-sulfonamide
CID 135331468
1-[2-[3-(fluoromethyl)azetidin-3-yl]-4-(trifluoromethyl)phenyl]-N-(6-fluoro-2-pyridinyl)-2,3-dihydro-1H-indene-5-sulfonamide
CID 135324925
(1S)-1-[2-pyridin-4-yl-4-(trifluoromethyl)phenyl]-N-pyrimidin-2-yl-2,3-dihydro-1H-indene-5-sulfonamide
CID 142424073
(1S)-1-[2-(6-methyl-3-pyridinyl)-4-(trifluoromethyl)phenyl]-N-pyrimidin-2-yl-2,3-dihydro-1H-indene-5-sulfonamide
CID 142424020
1-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]-N-pyridin-2-yl-2,3-dihydro-1H-indene-5-sulfonamide
CID 135324906
(4S)-N-(6-fluoro-2-pyridinyl)-4-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonamide
CID 126650434
(1S)-1-[2-(2,4-difluorophenyl)-4-(trifluoromethyl)phenyl]-N-pyrimidin-2-yl-2,3-dihydro-1H-indene-5-sulfonamide
CID 154031714
(1S)-1-[2-(4-chlorophenyl)-4-(trifluoromethyl)phenyl]-N-[(2,4-dimethoxyphenyl)methyl]-N-pyrimidin-2-yl-2,3-dihydro-1H-indene-5-sulfonamide
CID 154031706
(4S)-N-(6-fluoro-2-pyridinyl)-4-[2-(4-methoxybutyl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonamide
CID 126650573
4-tert-butyl-N-(6-fluoro-2-pyridinyl)benzenesulfonamide
CID 104821544

Frequently Asked Questions

What is the IUPAC name of (1S)-N-(6-fluoro-2-pyridinyl)-1-[2-(4-methoxyphenyl)-4-(trifluoromethyl)phenyl]-2,3-dihydro-1H-indene-5-sulfonamide?
The IUPAC name of (1S)-N-(6-fluoro-2-pyridinyl)-1-[2-(4-methoxyphenyl)-4-(trifluoromethyl)phenyl]-2,3-dihydro-1H-indene-5-sulfonamide (CID 154031696) is (1S)-N-(6-fluoro-2-pyridinyl)-1-[2-(4-methoxyphenyl)-4-(trifluoromethyl)phenyl]-2,3-dihydro-1H-indene-5-sulfonamide.
What is the SMILES notation for (1S)-N-(6-fluoro-2-pyridinyl)-1-[2-(4-methoxyphenyl)-4-(trifluoromethyl)phenyl]-2,3-dihydro-1H-indene-5-sulfonamide?
The canonical SMILES for (1S)-N-(6-fluoro-2-pyridinyl)-1-[2-(4-methoxyphenyl)-4-(trifluoromethyl)phenyl]-2,3-dihydro-1H-indene-5-sulfonamide is COc1ccc(-c2cc(C(F)(F)F)ccc2[C@H]2CCc3cc(S(=O)(=O)Nc4cccc(F)n4)ccc32)cc1.
What is the InChIKey of (1S)-N-(6-fluoro-2-pyridinyl)-1-[2-(4-methoxyphenyl)-4-(trifluoromethyl)phenyl]-2,3-dihydro-1H-indene-5-sulfonamide?
The InChIKey is LQRAMOCIHBKHMF-QHCPKHFHSA-N. The full InChI is InChI=1S/C28H22F4N2O3S/c1-37-20-9-5-17(6-10-20)25-16-19(28(30,31)32)8-13-24(25)23-12-7-18-15-21(11-14-22(18)23)38(35,36)34-27-4-2-3-26(29)33-27/h2-6,8-11,13-16,23H,7,12H2,1H3,(H,33,34)/t23-/m0/s1.
What are the key properties of (1S)-N-(6-fluoro-2-pyridinyl)-1-[2-(4-methoxyphenyl)-4-(trifluoromethyl)phenyl]-2,3-dihydro-1H-indene-5-sulfonamide?
(1S)-N-(6-fluoro-2-pyridinyl)-1-[2-(4-methoxyphenyl)-4-(trifluoromethyl)phenyl]-2,3-dihydro-1H-indene-5-sulfonamide has a molecular weight of 542.55 g/mol, XLogP of 6.79, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-(6-fluoro-2-pyridinyl)-1-[2-(4-methoxyphenyl)-4-(trifluoromethyl)phenyl]-2,3-dihydro-1H-indene-5-sulfonamide is sourced from PubChem (CID 154031696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).