N-[(3,4-dimethoxyphenyl)methyl]-3,4-difluoro-N-(2-oxoazepan-3-yl)benzenesulfonamide;N-[(3,4-dimethoxyphenyl)methyl]-4-(2-methylbutan-2-yl)-N-(2-oxoazepan-3-yl)benzenesulfonamide

C47H60F2N4O10S2 — CID 162198980

IUPACN-[(3,4-dimethoxyphenyl)methyl]-3,4-difluoro-N-(2-oxoazepan-3-yl)benzenesulfonamide;N-[(3,4-dimethoxyphenyl)methyl]-4-(2-methylbutan-2-yl)-N-(2-oxoazepan-3-yl)benzenesulfonamide
SMILESCCC(C)(C)c1ccc(S(=O)(=O)N(Cc2ccc(OC)c(OC)c2)C2CCCCNC2=O)cc1.COc1ccc(CN(C2CCCCNC2=O)S(=O)(=O)c2ccc(F)c(F)c2)cc1OC
InChIInChI=1S/C26H36N2O5S.C21H24F2N2O5S/c1-6-26(2,3)20-11-13-21(14-12-20)34(30,31)28(22-9-7-8-16-27-25(22)29)18-19-10-15-23(32-4)24(17-19)33-5;1-29-19-9-6-14(11-20(19)30-2)13-25(18-5-3-4-10-24-21(18)26)31(27,28)15-7-8-16(22)17(23)12-15/h10-15,17,22H,6-9,16,18H2,1-5H3,(H,27,29);6-9,11-12,18H,3-5,10,13H2,1-2H3,(H,24,26)
InChIKeyZRICMKIWYDMTOO-UHFFFAOYSA-N
MW943.14 g/mol
LogP7.09
Rot. Bonds16

About N-[(3,4-dimethoxyphenyl)methyl]-3,4-difluoro-N-(2-oxoazepan-3-yl)benzenesulfonamide;N-[(3,4-dimethoxyphenyl)methyl]-4-(2-methylbutan-2-yl)-N-(2-oxoazepan-3-yl)benzenesulfonamide

N-[(3,4-dimethoxyphenyl)methyl]-3,4-difluoro-N-(2-oxoazepan-3-yl)benzenesulfonamide;N-[(3,4-dimethoxyphenyl)methyl]-4-(2-methylbutan-2-yl)-N-(2-oxoazepan-3-yl)benzenesulfonamide (PubChem CID 162198980) has the molecular formula C47H60F2N4O10S2 and a molecular weight of 943.14 g/mol. Its IUPAC name is N-[(3,4-dimethoxyphenyl)methyl]-3,4-difluoro-N-(2-oxoazepan-3-yl)benzenesulfonamide;N-[(3,4-dimethoxyphenyl)methyl]-4-(2-methylbutan-2-yl)-N-(2-oxoazepan-3-yl)benzenesulfonamide.

Molecular Properties

Compound NameN-[(3,4-dimethoxyphenyl)methyl]-3,4-difluoro-N-(2-oxoazepan-3-yl)benzenesulfonamide;N-[(3,4-dimethoxyphenyl)methyl]-4-(2-methylbutan-2-yl)-N-(2-oxoazepan-3-yl)benzenesulfonamide
PubChem CID162198980
Molecular FormulaC47H60F2N4O10S2
Molecular Weight943.14 g/mol
Exact Mass942.37
IUPAC NameN-[(3,4-dimethoxyphenyl)methyl]-3,4-difluoro-N-(2-oxoazepan-3-yl)benzenesulfonamide;N-[(3,4-dimethoxyphenyl)methyl]-4-(2-methylbutan-2-yl)-N-(2-oxoazepan-3-yl)benzenesulfonamide
SMILESCCC(C)(C)c1ccc(S(=O)(=O)N(Cc2ccc(OC)c(OC)c2)C2CCCCNC2=O)cc1.COc1ccc(CN(C2CCCCNC2=O)S(=O)(=O)c2ccc(F)c(F)c2)cc1OC
InChIInChI=1S/C26H36N2O5S.C21H24F2N2O5S/c1-6-26(2,3)20-11-13-21(14-12-20)34(30,31)28(22-9-7-8-16-27-25(22)29)18-19-10-15-23(32-4)24(17-19)33-5;1-29-19-9-6-14(11-20(19)30-2)13-25(18-5-3-4-10-24-21(18)26)31(27,28)15-7-8-16(22)17(23)12-15/h10-15,17,22H,6-9,16,18H2,1-5H3,(H,27,29);6-9,11-12,18H,3-5,10,13H2,1-2H3,(H,24,26)
InChIKeyZRICMKIWYDMTOO-UHFFFAOYSA-N
XLogP7.09
TPSA169.88 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500943.14
LogP ≤ 57.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze N-[(3,4-dimethoxyphenyl)methyl]-3,4-difluoro-N-(2-oxoazepan-3-yl)benzenesulfonamide;N-[(3,4-dimethoxyphenyl)methyl]-4-(2-methylbutan-2-yl)-N-(2-oxoazepan-3-yl)benzenesulfonamide with MolForge

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Related Compounds

4-chloro-N-[(4-chloro-3-methoxyphenyl)methyl]-N-(2-oxoazepan-3-yl)benzenesulfonamide
CID 69491384
3-chloro-N-[(3,4-dimethoxyphenyl)methyl]-4-methyl-N-(2-oxoazepan-3-yl)benzenesulfonamide
CID 11155557
N-[(3,4-dimethoxyphenyl)methyl]-N-(2-oxoazepan-3-yl)-4-phenylbenzenesulfonamide
CID 11202740
4-bromo-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-(2-oxoazepan-3-yl)benzenesulfonamide
CID 11691584
3,4-difluoro-N-[[3-methoxy-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl]methyl]-N-(2-oxoazepan-3-yl)benzenesulfonamide
CID 18455042
N-[(3,4-dimethoxyphenyl)methyl]-N-(2-oxoazepan-3-yl)-4-phenoxybenzenesulfonamide
CID 11237553
methyl 3-[4-[(3,4-dimethoxyphenyl)methyl-(2-oxoazepan-3-yl)sulfamoyl]phenyl]propanoate
CID 11420739
4-chloro-N-[(4-chloro-3-fluorophenyl)methyl]-N-(2-oxoazepan-3-yl)benzenesulfonamide
CID 69489331
N-[(2,3-difluoro-4-methoxyphenyl)methyl]-N-[(3R)-2-oxoazepan-3-yl]-4-(trifluoromethyl)benzenesulfonamide
CID 11504143
4-chloro-N-[[3-methoxy-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl]methyl]-N-(2-oxoazepan-3-yl)benzenesulfonamide
CID 18455131
4-chloro-N-[(2,6-difluoro-4-methoxyphenyl)methyl]-N-(2-oxoazepan-3-yl)benzenesulfonamide
CID 69491282
4-chloro-N-[(4-methylsulfanylphenyl)methyl]-N-[(3R)-2-oxoazepan-3-yl]benzenesulfonamide
CID 67197366

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-3,4-difluoro-N-(2-oxoazepan-3-yl)benzenesulfonamide;N-[(3,4-dimethoxyphenyl)methyl]-4-(2-methylbutan-2-yl)-N-(2-oxoazepan-3-yl)benzenesulfonamide?
The IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-3,4-difluoro-N-(2-oxoazepan-3-yl)benzenesulfonamide;N-[(3,4-dimethoxyphenyl)methyl]-4-(2-methylbutan-2-yl)-N-(2-oxoazepan-3-yl)benzenesulfonamide (CID 162198980) is N-[(3,4-dimethoxyphenyl)methyl]-3,4-difluoro-N-(2-oxoazepan-3-yl)benzenesulfonamide;N-[(3,4-dimethoxyphenyl)methyl]-4-(2-methylbutan-2-yl)-N-(2-oxoazepan-3-yl)benzenesulfonamide.
What is the SMILES notation for N-[(3,4-dimethoxyphenyl)methyl]-3,4-difluoro-N-(2-oxoazepan-3-yl)benzenesulfonamide;N-[(3,4-dimethoxyphenyl)methyl]-4-(2-methylbutan-2-yl)-N-(2-oxoazepan-3-yl)benzenesulfonamide?
The canonical SMILES for N-[(3,4-dimethoxyphenyl)methyl]-3,4-difluoro-N-(2-oxoazepan-3-yl)benzenesulfonamide;N-[(3,4-dimethoxyphenyl)methyl]-4-(2-methylbutan-2-yl)-N-(2-oxoazepan-3-yl)benzenesulfonamide is CCC(C)(C)c1ccc(S(=O)(=O)N(Cc2ccc(OC)c(OC)c2)C2CCCCNC2=O)cc1.COc1ccc(CN(C2CCCCNC2=O)S(=O)(=O)c2ccc(F)c(F)c2)cc1OC.
What is the InChIKey of N-[(3,4-dimethoxyphenyl)methyl]-3,4-difluoro-N-(2-oxoazepan-3-yl)benzenesulfonamide;N-[(3,4-dimethoxyphenyl)methyl]-4-(2-methylbutan-2-yl)-N-(2-oxoazepan-3-yl)benzenesulfonamide?
The InChIKey is ZRICMKIWYDMTOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N2O5S.C21H24F2N2O5S/c1-6-26(2,3)20-11-13-21(14-12-20)34(30,31)28(22-9-7-8-16-27-25(22)29)18-19-10-15-23(32-4)24(17-19)33-5;1-29-19-9-6-14(11-20(19)30-2)13-25(18-5-3-4-10-24-21(18)26)31(27,28)15-7-8-16(22)17(23)12-15/h10-15,17,22H,6-9,16,18H2,1-5H3,(H,27,29);6-9,11-12,18H,3-5,10,13H2,1-2H3,(H,24,26).
What are the key properties of N-[(3,4-dimethoxyphenyl)methyl]-3,4-difluoro-N-(2-oxoazepan-3-yl)benzenesulfonamide;N-[(3,4-dimethoxyphenyl)methyl]-4-(2-methylbutan-2-yl)-N-(2-oxoazepan-3-yl)benzenesulfonamide?
N-[(3,4-dimethoxyphenyl)methyl]-3,4-difluoro-N-(2-oxoazepan-3-yl)benzenesulfonamide;N-[(3,4-dimethoxyphenyl)methyl]-4-(2-methylbutan-2-yl)-N-(2-oxoazepan-3-yl)benzenesulfonamide has a molecular weight of 943.14 g/mol, XLogP of 7.09, 16 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dimethoxyphenyl)methyl]-3,4-difluoro-N-(2-oxoazepan-3-yl)benzenesulfonamide;N-[(3,4-dimethoxyphenyl)methyl]-4-(2-methylbutan-2-yl)-N-(2-oxoazepan-3-yl)benzenesulfonamide is sourced from PubChem (CID 162198980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).