N-[(Z)-[4-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-4-methyl-3-nitrobenzenesulfonamide

C24H30N4O7S — CID 26888690

IUPACN-[(Z)-[4-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-4-methyl-3-nitrobenzenesulfonamide
SMILESCOc1cc(/C=N\NS(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)ccc1OCC(=O)N1[C@H](C)CCC[C@H]1C
InChIInChI=1S/C24H30N4O7S/c1-16-8-10-20(13-21(16)28(30)31)36(32,33)26-25-14-19-9-11-22(23(12-19)34-4)35-15-24(29)27-17(2)6-5-7-18(27)3/h8-14,17-18,26H,5-7,15H2,1-4H3/b25-14-/t17-,18-/m1/s1
InChIKeyAQYRXRUCKCYFHZ-IZYGIZOWSA-N
MW518.59 g/mol
LogP3.39
Rot. Bonds9

About N-[(Z)-[4-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-4-methyl-3-nitrobenzenesulfonamide

N-[(Z)-[4-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-4-methyl-3-nitrobenzenesulfonamide (PubChem CID 26888690) has the molecular formula C24H30N4O7S and a molecular weight of 518.59 g/mol. Its IUPAC name is N-[(Z)-[4-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-4-methyl-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[(Z)-[4-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-4-methyl-3-nitrobenzenesulfonamide
PubChem CID26888690
Molecular FormulaC24H30N4O7S
Molecular Weight518.59 g/mol
Exact Mass518.18
IUPAC NameN-[(Z)-[4-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-4-methyl-3-nitrobenzenesulfonamide
SMILESCOc1cc(/C=N\NS(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)ccc1OCC(=O)N1[C@H](C)CCC[C@H]1C
InChIInChI=1S/C24H30N4O7S/c1-16-8-10-20(13-21(16)28(30)31)36(32,33)26-25-14-19-9-11-22(23(12-19)34-4)35-15-24(29)27-17(2)6-5-7-18(27)3/h8-14,17-18,26H,5-7,15H2,1-4H3/b25-14-/t17-,18-/m1/s1
InChIKeyAQYRXRUCKCYFHZ-IZYGIZOWSA-N
XLogP3.39
TPSA140.44 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.59
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[(Z)-[4-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-4-methyl-3-nitrobenzenesulfonamide with MolForge

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Related Compounds

1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-[2-methoxy-4-[(Z)-[(4-morpholin-4-ylsulfonyl-2-nitrophenyl)hydrazinylidene]methyl]phenoxy]ethanone
CID 98394692
1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-[2-methoxy-4-[(Z)-[[2-nitro-4-(trifluoromethyl)phenyl]hydrazinylidene]methyl]phenoxy]ethanone
CID 26058782
1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)ethanone
CID 7555537
4-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethoxy]-N,N-diethyl-3-nitrobenzenesulfonamide
CID 3331320
[4-[(E)-(ethoxycarbonylhydrazinylidene)methyl]-2-methoxyphenyl] 4-methyl-3-nitrobenzenesulfonate
CID 6908536
4-methyl-N-[(4-methylphenyl)methylideneamino]-3-nitrobenzenesulfonamide
CID 4858281
1-(2,6-dimethylpiperidin-1-yl)-2-[2-methoxy-4-[[[5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]methyl]phenoxy]ethanone
CID 4689630
N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-3,4-dimethylbenzenesulfonamide
CID 136873511
1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-(5-methyl-2-nitrophenoxy)ethanone
CID 31885314
4-methyl-3-nitro-N-[(Z)-(4-piperidin-1-ylphenyl)methylideneamino]benzenesulfonamide
CID 7955359
2-[4-[(1H-benzimidazol-2-ylhydrazinylidene)methyl]-2-methoxyphenoxy]-1-(2,6-dimethylpiperidin-1-yl)ethanone
CID 5171925
3,4-dimethoxy-N-[(E)-(4-nitrophenyl)methylideneamino]benzenesulfonamide
CID 110517562

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[4-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-4-methyl-3-nitrobenzenesulfonamide?
The IUPAC name of N-[(Z)-[4-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-4-methyl-3-nitrobenzenesulfonamide (CID 26888690) is N-[(Z)-[4-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-4-methyl-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-[(Z)-[4-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-4-methyl-3-nitrobenzenesulfonamide?
The canonical SMILES for N-[(Z)-[4-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-4-methyl-3-nitrobenzenesulfonamide is COc1cc(/C=N\NS(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)ccc1OCC(=O)N1[C@H](C)CCC[C@H]1C.
What is the InChIKey of N-[(Z)-[4-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-4-methyl-3-nitrobenzenesulfonamide?
The InChIKey is AQYRXRUCKCYFHZ-IZYGIZOWSA-N. The full InChI is InChI=1S/C24H30N4O7S/c1-16-8-10-20(13-21(16)28(30)31)36(32,33)26-25-14-19-9-11-22(23(12-19)34-4)35-15-24(29)27-17(2)6-5-7-18(27)3/h8-14,17-18,26H,5-7,15H2,1-4H3/b25-14-/t17-,18-/m1/s1.
What are the key properties of N-[(Z)-[4-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-4-methyl-3-nitrobenzenesulfonamide?
N-[(Z)-[4-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-4-methyl-3-nitrobenzenesulfonamide has a molecular weight of 518.59 g/mol, XLogP of 3.39, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[4-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-4-methyl-3-nitrobenzenesulfonamide is sourced from PubChem (CID 26888690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).