(1S)-N-[3-(2-amino-8-ethylquinazolin-6-yl)-4-fluoro-2-methylphenyl]-6-chloro-1-hydroxy-2,3-dihydro-1H-indene-4-sulfonamide

C26H24ClFN4O3S — CID 176973334

IUPAC(1S)-N-[3-(2-amino-8-ethylquinazolin-6-yl)-4-fluoro-2-methylphenyl]-6-chloro-1-hydroxy-2,3-dihydro-1H-indene-4-sulfonamide
SMILESCCc1cc(-c2c(F)ccc(NS(=O)(=O)c3cc(Cl)cc4c3CC[C@@H]4O)c2C)cc2cnc(N)nc12
InChIInChI=1S/C26H24ClFN4O3S/c1-3-14-8-15(9-16-12-30-26(29)31-25(14)16)24-13(2)21(6-5-20(24)28)32-36(34,35)23-11-17(27)10-19-18(23)4-7-22(19)33/h5-6,8-12,22,32-33H,3-4,7H2,1-2H3,(H2,29,30,31)/t22-/m0/s1
InChIKeyKIGCBMYDYURGKN-QFIPXVFZSA-N
MW527.02 g/mol
LogP5.32
Rot. Bonds5

About (1S)-N-[3-(2-amino-8-ethylquinazolin-6-yl)-4-fluoro-2-methylphenyl]-6-chloro-1-hydroxy-2,3-dihydro-1H-indene-4-sulfonamide

(1S)-N-[3-(2-amino-8-ethylquinazolin-6-yl)-4-fluoro-2-methylphenyl]-6-chloro-1-hydroxy-2,3-dihydro-1H-indene-4-sulfonamide (PubChem CID 176973334) has the molecular formula C26H24ClFN4O3S and a molecular weight of 527.02 g/mol. Its IUPAC name is (1S)-N-[3-(2-amino-8-ethylquinazolin-6-yl)-4-fluoro-2-methylphenyl]-6-chloro-1-hydroxy-2,3-dihydro-1H-indene-4-sulfonamide.

Molecular Properties

Compound Name(1S)-N-[3-(2-amino-8-ethylquinazolin-6-yl)-4-fluoro-2-methylphenyl]-6-chloro-1-hydroxy-2,3-dihydro-1H-indene-4-sulfonamide
PubChem CID176973334
Molecular FormulaC26H24ClFN4O3S
Molecular Weight527.02 g/mol
Exact Mass526.12
IUPAC Name(1S)-N-[3-(2-amino-8-ethylquinazolin-6-yl)-4-fluoro-2-methylphenyl]-6-chloro-1-hydroxy-2,3-dihydro-1H-indene-4-sulfonamide
SMILESCCc1cc(-c2c(F)ccc(NS(=O)(=O)c3cc(Cl)cc4c3CC[C@@H]4O)c2C)cc2cnc(N)nc12
InChIInChI=1S/C26H24ClFN4O3S/c1-3-14-8-15(9-16-12-30-26(29)31-25(14)16)24-13(2)21(6-5-20(24)28)32-36(34,35)23-11-17(27)10-19-18(23)4-7-22(19)33/h5-6,8-12,22,32-33H,3-4,7H2,1-2H3,(H2,29,30,31)/t22-/m0/s1
InChIKeyKIGCBMYDYURGKN-QFIPXVFZSA-N
XLogP5.32
TPSA118.20 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.02
LogP ≤ 55.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (1S)-N-[3-(2-amino-8-ethylquinazolin-6-yl)-4-fluoro-2-methylphenyl]-6-chloro-1-hydroxy-2,3-dihydro-1H-indene-4-sulfonamide with MolForge

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Related Compounds

(1S)-6-chloro-N-[4-fluoro-3-[2-[[1-(2-methoxyethyl)piperidin-4-yl]amino]quinazolin-6-yl]-2-prop-1-en-2-ylphenyl]-1-hydroxy-2,3-dihydro-1H-indene-4-sulfonamide
CID 176973143
N-[3-(2-aminoquinazolin-6-yl)-2,4-difluorophenyl]-2,5-dichlorobenzenesulfonamide
CID 156833222
trans-(1R,3R)-3-[[6-[3-[(5-chloro-2-methoxy-3-pyridinyl)sulfonylamino]-2,6-difluorophenyl]-8-ethylquinazolin-2-yl]amino]-N-(2-methoxyethyl)cyclopentane-1-carboxamide
CID 176863744
N-[4-[2-[[(1R,3S)-3-aminocyclopentyl]amino]-8-ethylquinazolin-6-yl]-2-fluorophenyl]-2-chlorobenzenesulfonamide
CID 137351502
2-amino-N-[4-[[6-[4-[(2-chlorophenyl)sulfonylamino]-3-fluorophenyl]-8-ethylquinazolin-2-yl]amino]cyclohexyl]-3-methylbutanamide
CID 167194621
N-[3-(2-aminoquinazolin-6-yl)-2,4-difluorophenyl]-3,4-dichlorobenzenesulfonamide
CID 156833076
N-[3-(2-aminoquinazolin-6-yl)-2,4-difluorophenyl]-3-chloro-4-methylbenzenesulfonamide
CID 156833311
[(3R)-5-chloro-7-[[2-ethyl-3-[2-[(1-ethylpiperidin-4-yl)amino]-8-methylquinazolin-6-yl]-4-fluorophenyl]sulfamoyl]-2,3-dihydro-1-benzofuran-3-yl] acetate
CID 176973422
N-[3-(2-aminoquinazolin-6-yl)-2,4-difluorophenyl]piperidine-4-sulfonamide
CID 167484148
N-[3-(2-aminoquinazolin-6-yl)-2,4-difluorophenyl]-2-methoxypyridine-3-sulfonamide
CID 176863733
N-[4-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]-2-fluoro-5-methoxyphenyl]-2-chlorobenzenesulfonamide
CID 137352592
5-chloro-N-[3-[8-cyclobutyl-2-[[(1R,3S)-3-(dimethylamino)cyclohexyl]amino]quinazolin-6-yl]-2,4-difluorophenyl]-2-methoxypyridine-3-sulfonamide
CID 169156234

Frequently Asked Questions

What is the IUPAC name of (1S)-N-[3-(2-amino-8-ethylquinazolin-6-yl)-4-fluoro-2-methylphenyl]-6-chloro-1-hydroxy-2,3-dihydro-1H-indene-4-sulfonamide?
The IUPAC name of (1S)-N-[3-(2-amino-8-ethylquinazolin-6-yl)-4-fluoro-2-methylphenyl]-6-chloro-1-hydroxy-2,3-dihydro-1H-indene-4-sulfonamide (CID 176973334) is (1S)-N-[3-(2-amino-8-ethylquinazolin-6-yl)-4-fluoro-2-methylphenyl]-6-chloro-1-hydroxy-2,3-dihydro-1H-indene-4-sulfonamide.
What is the SMILES notation for (1S)-N-[3-(2-amino-8-ethylquinazolin-6-yl)-4-fluoro-2-methylphenyl]-6-chloro-1-hydroxy-2,3-dihydro-1H-indene-4-sulfonamide?
The canonical SMILES for (1S)-N-[3-(2-amino-8-ethylquinazolin-6-yl)-4-fluoro-2-methylphenyl]-6-chloro-1-hydroxy-2,3-dihydro-1H-indene-4-sulfonamide is CCc1cc(-c2c(F)ccc(NS(=O)(=O)c3cc(Cl)cc4c3CC[C@@H]4O)c2C)cc2cnc(N)nc12.
What is the InChIKey of (1S)-N-[3-(2-amino-8-ethylquinazolin-6-yl)-4-fluoro-2-methylphenyl]-6-chloro-1-hydroxy-2,3-dihydro-1H-indene-4-sulfonamide?
The InChIKey is KIGCBMYDYURGKN-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H24ClFN4O3S/c1-3-14-8-15(9-16-12-30-26(29)31-25(14)16)24-13(2)21(6-5-20(24)28)32-36(34,35)23-11-17(27)10-19-18(23)4-7-22(19)33/h5-6,8-12,22,32-33H,3-4,7H2,1-2H3,(H2,29,30,31)/t22-/m0/s1.
What are the key properties of (1S)-N-[3-(2-amino-8-ethylquinazolin-6-yl)-4-fluoro-2-methylphenyl]-6-chloro-1-hydroxy-2,3-dihydro-1H-indene-4-sulfonamide?
(1S)-N-[3-(2-amino-8-ethylquinazolin-6-yl)-4-fluoro-2-methylphenyl]-6-chloro-1-hydroxy-2,3-dihydro-1H-indene-4-sulfonamide has a molecular weight of 527.02 g/mol, XLogP of 5.32, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-[3-(2-amino-8-ethylquinazolin-6-yl)-4-fluoro-2-methylphenyl]-6-chloro-1-hydroxy-2,3-dihydro-1H-indene-4-sulfonamide is sourced from PubChem (CID 176973334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).