N-(3,4-difluorophenyl)-3-[(6-hydroxy-2-methyl-1,4-oxazepan-4-yl)sulfonyl]-4-methoxybenzamide

C20H22F2N2O6S — CID 118230129

IUPACN-(3,4-difluorophenyl)-3-[(6-hydroxy-2-methyl-1,4-oxazepan-4-yl)sulfonyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)Nc2ccc(F)c(F)c2)cc1S(=O)(=O)N1CC(O)COC(C)C1
InChIInChI=1S/C20H22F2N2O6S/c1-12-9-24(10-15(25)11-30-12)31(27,28)19-7-13(3-6-18(19)29-2)20(26)23-14-4-5-16(21)17(22)8-14/h3-8,12,15,25H,9-11H2,1-2H3,(H,23,26)
InChIKeyGTRXIYNNNRRDIT-UHFFFAOYSA-N
MW456.47 g/mol
LogP2.00
Rot. Bonds5

About N-(3,4-difluorophenyl)-3-[(6-hydroxy-2-methyl-1,4-oxazepan-4-yl)sulfonyl]-4-methoxybenzamide

N-(3,4-difluorophenyl)-3-[(6-hydroxy-2-methyl-1,4-oxazepan-4-yl)sulfonyl]-4-methoxybenzamide (PubChem CID 118230129) has the molecular formula C20H22F2N2O6S and a molecular weight of 456.47 g/mol. Its IUPAC name is N-(3,4-difluorophenyl)-3-[(6-hydroxy-2-methyl-1,4-oxazepan-4-yl)sulfonyl]-4-methoxybenzamide.

Molecular Properties

Compound NameN-(3,4-difluorophenyl)-3-[(6-hydroxy-2-methyl-1,4-oxazepan-4-yl)sulfonyl]-4-methoxybenzamide
PubChem CID118230129
Molecular FormulaC20H22F2N2O6S
Molecular Weight456.47 g/mol
Exact Mass456.12
IUPAC NameN-(3,4-difluorophenyl)-3-[(6-hydroxy-2-methyl-1,4-oxazepan-4-yl)sulfonyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)Nc2ccc(F)c(F)c2)cc1S(=O)(=O)N1CC(O)COC(C)C1
InChIInChI=1S/C20H22F2N2O6S/c1-12-9-24(10-15(25)11-30-12)31(27,28)19-7-13(3-6-18(19)29-2)20(26)23-14-4-5-16(21)17(22)8-14/h3-8,12,15,25H,9-11H2,1-2H3,(H,23,26)
InChIKeyGTRXIYNNNRRDIT-UHFFFAOYSA-N
XLogP2.00
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.47
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3,4-difluorophenyl)-3-(3,6-dihydroxyazepan-1-yl)sulfonyl-4-fluorobenzamide
CID 123196073
N-(3-chloro-4-fluorophenyl)-4-methoxy-3-pyrrolidin-1-ylsulfonylbenzamide
CID 2083342
[2-(3,4-difluoroanilino)-2-oxoethyl] 3-(3,5-dimethylpiperidin-1-yl)sulfonyl-4-methoxybenzoate
CID 43028384
N-(3,4-difluorophenyl)-4-fluoro-3-(4-hydroxy-5-methylazepan-1-yl)sulfonylbenzamide
CID 118230125
4-chloro-N-(4-chloro-3-fluorophenyl)-3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzamide
CID 55796488
3-fluoro-4-methoxy-N-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)benzamide
CID 25438460
N-(3-chloro-4-methylphenyl)-4-methoxy-3-pyrrolidin-1-ylsulfonylbenzamide
CID 2665878
N-(3-chloro-4-methoxyphenyl)-4-fluoro-3-piperidin-1-ylsulfonylbenzamide
CID 26735927
3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-4-methoxy-N-(4-methyl-2-oxochromen-7-yl)benzamide
CID 26878496
N-(3-chloro-4-methoxyphenyl)-4-methoxy-3-morpholin-4-ylsulfonylbenzamide
CID 18892295
N-(3,4-difluorophenyl)-4-fluoro-3-(3-fluoro-5-hydroxyazepan-1-yl)sulfonylbenzamide
CID 118230130
N-(3-chloro-4-fluorophenyl)-4-methoxy-3-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzamide
CID 2683094

Frequently Asked Questions

What is the IUPAC name of N-(3,4-difluorophenyl)-3-[(6-hydroxy-2-methyl-1,4-oxazepan-4-yl)sulfonyl]-4-methoxybenzamide?
The IUPAC name of N-(3,4-difluorophenyl)-3-[(6-hydroxy-2-methyl-1,4-oxazepan-4-yl)sulfonyl]-4-methoxybenzamide (CID 118230129) is N-(3,4-difluorophenyl)-3-[(6-hydroxy-2-methyl-1,4-oxazepan-4-yl)sulfonyl]-4-methoxybenzamide.
What is the SMILES notation for N-(3,4-difluorophenyl)-3-[(6-hydroxy-2-methyl-1,4-oxazepan-4-yl)sulfonyl]-4-methoxybenzamide?
The canonical SMILES for N-(3,4-difluorophenyl)-3-[(6-hydroxy-2-methyl-1,4-oxazepan-4-yl)sulfonyl]-4-methoxybenzamide is COc1ccc(C(=O)Nc2ccc(F)c(F)c2)cc1S(=O)(=O)N1CC(O)COC(C)C1.
What is the InChIKey of N-(3,4-difluorophenyl)-3-[(6-hydroxy-2-methyl-1,4-oxazepan-4-yl)sulfonyl]-4-methoxybenzamide?
The InChIKey is GTRXIYNNNRRDIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F2N2O6S/c1-12-9-24(10-15(25)11-30-12)31(27,28)19-7-13(3-6-18(19)29-2)20(26)23-14-4-5-16(21)17(22)8-14/h3-8,12,15,25H,9-11H2,1-2H3,(H,23,26).
What are the key properties of N-(3,4-difluorophenyl)-3-[(6-hydroxy-2-methyl-1,4-oxazepan-4-yl)sulfonyl]-4-methoxybenzamide?
N-(3,4-difluorophenyl)-3-[(6-hydroxy-2-methyl-1,4-oxazepan-4-yl)sulfonyl]-4-methoxybenzamide has a molecular weight of 456.47 g/mol, XLogP of 2.00, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-difluorophenyl)-3-[(6-hydroxy-2-methyl-1,4-oxazepan-4-yl)sulfonyl]-4-methoxybenzamide is sourced from PubChem (CID 118230129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).