1-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-4-nitrophenyl]piperidine-4-carboxamide

C18H26N4O6S — CID 30206190

IUPAC1-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-4-nitrophenyl]piperidine-4-carboxamide
SMILESC[C@H]1CN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2N2CCC(C(N)=O)CC2)C[C@H](C)O1
InChIInChI=1S/C18H26N4O6S/c1-12-10-21(11-13(2)28-12)29(26,27)17-9-15(22(24)25)3-4-16(17)20-7-5-14(6-8-20)18(19)23/h3-4,9,12-14H,5-8,10-11H2,1-2H3,(H2,19,23)/t12-,13-/m0/s1
InChIKeyYOZFEXUMQQFXEA-STQMWFEESA-N
MW426.50 g/mol
LogP1.09
Rot. Bonds5

About 1-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-4-nitrophenyl]piperidine-4-carboxamide

1-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-4-nitrophenyl]piperidine-4-carboxamide (PubChem CID 30206190) has the molecular formula C18H26N4O6S and a molecular weight of 426.50 g/mol. Its IUPAC name is 1-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-4-nitrophenyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-4-nitrophenyl]piperidine-4-carboxamide
PubChem CID30206190
Molecular FormulaC18H26N4O6S
Molecular Weight426.50 g/mol
Exact Mass426.16
IUPAC Name1-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-4-nitrophenyl]piperidine-4-carboxamide
SMILESC[C@H]1CN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2N2CCC(C(N)=O)CC2)C[C@H](C)O1
InChIInChI=1S/C18H26N4O6S/c1-12-10-21(11-13(2)28-12)29(26,27)17-9-15(22(24)25)3-4-16(17)20-7-5-14(6-8-20)18(19)23/h3-4,9,12-14H,5-8,10-11H2,1-2H3,(H2,19,23)/t12-,13-/m0/s1
InChIKeyYOZFEXUMQQFXEA-STQMWFEESA-N
XLogP1.09
TPSA136.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.50
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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

(2S,6S)-2,6-dimethyl-4-(2-methyl-5-nitrophenyl)sulfonylmorpholine
CID 7510206
2-(2,6-dimethylmorpholin-4-yl)-5-nitrobenzenesulfonamide
CID 78782987
4-ethoxy-1-(4-nitro-2-pyrrolidin-1-ylsulfonylphenyl)piperidine
CID 133271352
[1-(2-bromo-4-nitrophenyl)piperidin-4-yl]-(2,6-dimethylmorpholin-4-yl)methanone
CID 133310814
(2,5-difluorophenyl)-[1-(4-nitro-2-pyrrolidin-1-ylsulfonylphenyl)piperidin-4-yl]methanone
CID 55827179
1-methyl-4-[2-(4-methylpiperazin-1-yl)sulfonyl-4-nitrophenyl]piperazine
CID 2920412
1-[4-(2-morpholin-4-ylsulfonyl-4-nitrophenyl)piperazin-1-yl]ethanone
CID 3276698
2-(2,6-dimethylmorpholin-4-yl)-N,N-diethyl-5-nitrobenzenesulfonamide
CID 42893649
(3R)-N,N-diethyl-1-(4-nitro-2-pyrrolidin-1-ylsulfonylphenyl)piperidine-3-carboxamide
CID 40782800
2-(2,6-dimethylmorpholin-4-yl)-N,N-bis(2-methylpropyl)-5-nitrobenzenesulfonamide
CID 2921743
(3S)-N,N-diethyl-1-(2-morpholin-4-ylsulfonyl-4-nitrophenyl)piperidine-3-carboxamide
CID 27002680
1-[4-(2,6-dimethylmorpholin-4-yl)-3-nitrophenyl]sulfonylpiperidine-4-carboxylic acid
CID 3833877

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-4-nitrophenyl]piperidine-4-carboxamide?
The IUPAC name of 1-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-4-nitrophenyl]piperidine-4-carboxamide (CID 30206190) is 1-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-4-nitrophenyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-4-nitrophenyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-4-nitrophenyl]piperidine-4-carboxamide is C[C@H]1CN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2N2CCC(C(N)=O)CC2)C[C@H](C)O1.
What is the InChIKey of 1-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-4-nitrophenyl]piperidine-4-carboxamide?
The InChIKey is YOZFEXUMQQFXEA-STQMWFEESA-N. The full InChI is InChI=1S/C18H26N4O6S/c1-12-10-21(11-13(2)28-12)29(26,27)17-9-15(22(24)25)3-4-16(17)20-7-5-14(6-8-20)18(19)23/h3-4,9,12-14H,5-8,10-11H2,1-2H3,(H2,19,23)/t12-,13-/m0/s1.
What are the key properties of 1-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-4-nitrophenyl]piperidine-4-carboxamide?
1-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-4-nitrophenyl]piperidine-4-carboxamide has a molecular weight of 426.50 g/mol, XLogP of 1.09, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-4-nitrophenyl]piperidine-4-carboxamide is sourced from PubChem (CID 30206190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).