4-[2-[ethyl(methyl)amino]cyclohexyl]-6-fluoro-N-(1,3-thiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-7-sulfonamide

C20H27FN4O3S2 — CID 134429837

IUPAC4-[2-[ethyl(methyl)amino]cyclohexyl]-6-fluoro-N-(1,3-thiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-7-sulfonamide
SMILESCCN(C)C1CCCCC1N1CCOc2cc(S(=O)(=O)Nc3nccs3)c(F)cc21
InChIInChI=1S/C20H27FN4O3S2/c1-3-24(2)15-6-4-5-7-16(15)25-9-10-28-18-13-19(14(21)12-17(18)25)30(26,27)23-20-22-8-11-29-20/h8,11-13,15-16H,3-7,9-10H2,1-2H3,(H,22,23)
InChIKeyPKEPAAZTKHZJOF-UHFFFAOYSA-N
MW454.59 g/mol
LogP3.54
Rot. Bonds6

About 4-[2-[ethyl(methyl)amino]cyclohexyl]-6-fluoro-N-(1,3-thiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-7-sulfonamide

4-[2-[ethyl(methyl)amino]cyclohexyl]-6-fluoro-N-(1,3-thiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-7-sulfonamide (PubChem CID 134429837) has the molecular formula C20H27FN4O3S2 and a molecular weight of 454.59 g/mol. Its IUPAC name is 4-[2-[ethyl(methyl)amino]cyclohexyl]-6-fluoro-N-(1,3-thiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-7-sulfonamide.

Molecular Properties

Compound Name4-[2-[ethyl(methyl)amino]cyclohexyl]-6-fluoro-N-(1,3-thiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-7-sulfonamide
PubChem CID134429837
Molecular FormulaC20H27FN4O3S2
Molecular Weight454.59 g/mol
Exact Mass454.15
IUPAC Name4-[2-[ethyl(methyl)amino]cyclohexyl]-6-fluoro-N-(1,3-thiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-7-sulfonamide
SMILESCCN(C)C1CCCCC1N1CCOc2cc(S(=O)(=O)Nc3nccs3)c(F)cc21
InChIInChI=1S/C20H27FN4O3S2/c1-3-24(2)15-6-4-5-7-16(15)25-9-10-28-18-13-19(14(21)12-17(18)25)30(26,27)23-20-22-8-11-29-20/h8,11-13,15-16H,3-7,9-10H2,1-2H3,(H,22,23)
InChIKeyPKEPAAZTKHZJOF-UHFFFAOYSA-N
XLogP3.54
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.59
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-[(3S)-3-[(dimethylamino)methyl]pyrrolidin-1-yl]-2,5-difluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 177005564
benzene;(4R)-6-fluoro-4-piperidin-1-yl-N-(1,3-thiazol-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide;molecular hydrogen
CID 145285646
5-chloro-4-[(1S,2S)-2-(dimethylamino)cyclohexyl]oxy-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 134438256
5-chloro-2-fluoro-4-[[(2S)-2-[2-hydroxypropyl(methyl)amino]cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 134459172
(4S)-6-fluoro-4-[(2S,4R)-2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)piperidin-1-yl]-N-(1,3-thiazol-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide
CID 140925038
5-chloro-2-fluoro-4-[[(1S,2S)-2-morpholin-4-ylcyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 134438259
5-chloro-4-[[(1S,2S)-2-(dimethylamino)cycloheptyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;formic acid
CID 146472142
5-bromo-4-[[(1S,2S)-2-(ethylamino)cyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 134438274
4-[[(1S,2S)-2-(6-azaspiro[2.5]octan-6-yl)cyclohexyl]amino]-5-chloro-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 134429630
5-chloro-2-fluoro-4-[[(1S,2S)-2-pyrrolidin-1-ylcyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 134429547
N,N-dimethylcyclohexanamine;2-fluoro-4-hydroxy-N-(1,3-thiazol-2-yl)-5-(trifluoromethyl)benzenesulfonamide;molecular hydrogen
CID 142330078
4-[[(8S)-1,2,3,5,6,7,8,8a-octahydroindolizin-8-yl]methylamino]-5-chloro-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 118109061

Frequently Asked Questions

What is the IUPAC name of 4-[2-[ethyl(methyl)amino]cyclohexyl]-6-fluoro-N-(1,3-thiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-7-sulfonamide?
The IUPAC name of 4-[2-[ethyl(methyl)amino]cyclohexyl]-6-fluoro-N-(1,3-thiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-7-sulfonamide (CID 134429837) is 4-[2-[ethyl(methyl)amino]cyclohexyl]-6-fluoro-N-(1,3-thiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-7-sulfonamide.
What is the SMILES notation for 4-[2-[ethyl(methyl)amino]cyclohexyl]-6-fluoro-N-(1,3-thiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-7-sulfonamide?
The canonical SMILES for 4-[2-[ethyl(methyl)amino]cyclohexyl]-6-fluoro-N-(1,3-thiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-7-sulfonamide is CCN(C)C1CCCCC1N1CCOc2cc(S(=O)(=O)Nc3nccs3)c(F)cc21.
What is the InChIKey of 4-[2-[ethyl(methyl)amino]cyclohexyl]-6-fluoro-N-(1,3-thiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-7-sulfonamide?
The InChIKey is PKEPAAZTKHZJOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27FN4O3S2/c1-3-24(2)15-6-4-5-7-16(15)25-9-10-28-18-13-19(14(21)12-17(18)25)30(26,27)23-20-22-8-11-29-20/h8,11-13,15-16H,3-7,9-10H2,1-2H3,(H,22,23).
What are the key properties of 4-[2-[ethyl(methyl)amino]cyclohexyl]-6-fluoro-N-(1,3-thiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-7-sulfonamide?
4-[2-[ethyl(methyl)amino]cyclohexyl]-6-fluoro-N-(1,3-thiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-7-sulfonamide has a molecular weight of 454.59 g/mol, XLogP of 3.54, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[ethyl(methyl)amino]cyclohexyl]-6-fluoro-N-(1,3-thiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-7-sulfonamide is sourced from PubChem (CID 134429837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).