1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-[2-methoxy-4-[(Z)-[(4-morpholin-4-ylsulfonyl-2-nitrophenyl)hydrazinylidene]methyl]phenoxy]ethanone

C27H35N5O8S — CID 98394692

IUPAC1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-[2-methoxy-4-[(Z)-[(4-morpholin-4-ylsulfonyl-2-nitrophenyl)hydrazinylidene]methyl]phenoxy]ethanone
SMILESCOc1cc(/C=N\Nc2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])ccc1OCC(=O)N1[C@H](C)CCC[C@@H]1C
InChIInChI=1S/C27H35N5O8S/c1-19-5-4-6-20(2)31(19)27(33)18-40-25-10-7-21(15-26(25)38-3)17-28-29-23-9-8-22(16-24(23)32(34)35)41(36,37)30-11-13-39-14-12-30/h7-10,15-17,19-20,29H,4-6,11-14,18H2,1-3H3/b28-17-/t19-,20+
InChIKeyBGJSRTAPTLPNSW-UMQZOJJQSA-N
MW589.67 g/mol
LogP3.24
Rot. Bonds10

About 1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-[2-methoxy-4-[(Z)-[(4-morpholin-4-ylsulfonyl-2-nitrophenyl)hydrazinylidene]methyl]phenoxy]ethanone

1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-[2-methoxy-4-[(Z)-[(4-morpholin-4-ylsulfonyl-2-nitrophenyl)hydrazinylidene]methyl]phenoxy]ethanone (PubChem CID 98394692) has the molecular formula C27H35N5O8S and a molecular weight of 589.67 g/mol. Its IUPAC name is 1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-[2-methoxy-4-[(Z)-[(4-morpholin-4-ylsulfonyl-2-nitrophenyl)hydrazinylidene]methyl]phenoxy]ethanone.

Molecular Properties

Compound Name1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-[2-methoxy-4-[(Z)-[(4-morpholin-4-ylsulfonyl-2-nitrophenyl)hydrazinylidene]methyl]phenoxy]ethanone
PubChem CID98394692
Molecular FormulaC27H35N5O8S
Molecular Weight589.67 g/mol
Exact Mass589.22
IUPAC Name1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-[2-methoxy-4-[(Z)-[(4-morpholin-4-ylsulfonyl-2-nitrophenyl)hydrazinylidene]methyl]phenoxy]ethanone
SMILESCOc1cc(/C=N\Nc2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])ccc1OCC(=O)N1[C@H](C)CCC[C@@H]1C
InChIInChI=1S/C27H35N5O8S/c1-19-5-4-6-20(2)31(19)27(33)18-40-25-10-7-21(15-26(25)38-3)17-28-29-23-9-8-22(16-24(23)32(34)35)41(36,37)30-11-13-39-14-12-30/h7-10,15-17,19-20,29H,4-6,11-14,18H2,1-3H3/b28-17-/t19-,20+
InChIKeyBGJSRTAPTLPNSW-UMQZOJJQSA-N
XLogP3.24
TPSA152.91 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.67
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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'}

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Related Compounds

1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-[2-methoxy-4-[(Z)-[[2-nitro-4-(trifluoromethyl)phenyl]hydrazinylidene]methyl]phenoxy]ethanone
CID 26058782
N-[(Z)-(4-ethoxy-3-methoxyphenyl)methylideneamino]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline
CID 6306859
N-[(Z)-[4-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-4-methyl-3-nitrobenzenesulfonamide
CID 26888690
N-[(4-methoxyphenyl)methylideneamino]-4-morpholin-4-ylsulfonyl-2-nitroaniline
CID 5059307
N-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylideneamino]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline
CID 4213565
1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)ethanone
CID 7555537
4-[(Z)-[(4-morpholin-4-ylsulfonyl-2-nitrophenyl)hydrazinylidene]methyl]benzoic acid
CID 6057612
4-morpholin-4-ylsulfonyl-2-nitro-N-[(Z)-(4-nitrophenyl)methylideneamino]aniline
CID 6105790
N-[(Z)-(3-bromophenyl)methylideneamino]-4-morpholin-4-ylsulfonyl-2-nitroaniline
CID 6073543
N-[(4-morpholin-4-ylphenyl)methylideneamino]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline
CID 4106283
4-morpholin-4-ylsulfonyl-2-nitro-N-[(3-phenoxyphenyl)methylideneamino]aniline
CID 3561971
N-[(Z)-(4-methoxyphenyl)methylideneamino]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline
CID 9014297

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-[2-methoxy-4-[(Z)-[(4-morpholin-4-ylsulfonyl-2-nitrophenyl)hydrazinylidene]methyl]phenoxy]ethanone?
The IUPAC name of 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) is 1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-[2-methoxy-4-[(Z)-[(4-morpholin-4-ylsulfonyl-2-nitrophenyl)hydrazinylidene]methyl]phenoxy]ethanone.
What is the SMILES notation for 1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-[2-methoxy-4-[(Z)-[(4-morpholin-4-ylsulfonyl-2-nitrophenyl)hydrazinylidene]methyl]phenoxy]ethanone?
The canonical SMILES for 1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-[2-methoxy-4-[(Z)-[(4-morpholin-4-ylsulfonyl-2-nitrophenyl)hydrazinylidene]methyl]phenoxy]ethanone is COc1cc(/C=N\Nc2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])ccc1OCC(=O)N1[C@H](C)CCC[C@@H]1C.
What is the InChIKey of 1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-[2-methoxy-4-[(Z)-[(4-morpholin-4-ylsulfonyl-2-nitrophenyl)hydrazinylidene]methyl]phenoxy]ethanone?
The InChIKey is BGJSRTAPTLPNSW-UMQZOJJQSA-N. The full InChI is InChI=1S/C27H35N5O8S/c1-19-5-4-6-20(2)31(19)27(33)18-40-25-10-7-21(15-26(25)38-3)17-28-29-23-9-8-22(16-24(23)32(34)35)41(36,37)30-11-13-39-14-12-30/h7-10,15-17,19-20,29H,4-6,11-14,18H2,1-3H3/b28-17-/t19-,20+.
What are the key properties of 1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-[2-methoxy-4-[(Z)-[(4-morpholin-4-ylsulfonyl-2-nitrophenyl)hydrazinylidene]methyl]phenoxy]ethanone?
1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-[2-methoxy-4-[(Z)-[(4-morpholin-4-ylsulfonyl-2-nitrophenyl)hydrazinylidene]methyl]phenoxy]ethanone has a molecular weight of 589.67 g/mol, XLogP of 3.24, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-[2-methoxy-4-[(Z)-[(4-morpholin-4-ylsulfonyl-2-nitrophenyl)hydrazinylidene]methyl]phenoxy]ethanone is sourced from PubChem (CID 98394692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).