(3S)-N,N-diethyl-1-(2-morpholin-4-ylsulfonyl-4-nitrophenyl)piperidine-3-carboxamide

C20H30N4O6S — CID 27002680

IUPAC(3S)-N,N-diethyl-1-(2-morpholin-4-ylsulfonyl-4-nitrophenyl)piperidine-3-carboxamide
SMILESCCN(CC)C(=O)[C@H]1CCCN(c2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCOCC2)C1
InChIInChI=1S/C20H30N4O6S/c1-3-21(4-2)20(25)16-6-5-9-22(15-16)18-8-7-17(24(26)27)14-19(18)31(28,29)23-10-12-30-13-11-23/h7-8,14,16H,3-6,9-13,15H2,1-2H3/t16-/m0/s1
InChIKeyUBVOSIDCHDGDFN-INIZCTEOSA-N
MW454.55 g/mol
LogP1.70
Rot. Bonds7

About (3S)-N,N-diethyl-1-(2-morpholin-4-ylsulfonyl-4-nitrophenyl)piperidine-3-carboxamide

(3S)-N,N-diethyl-1-(2-morpholin-4-ylsulfonyl-4-nitrophenyl)piperidine-3-carboxamide (PubChem CID 27002680) has the molecular formula C20H30N4O6S and a molecular weight of 454.55 g/mol. Its IUPAC name is (3S)-N,N-diethyl-1-(2-morpholin-4-ylsulfonyl-4-nitrophenyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N,N-diethyl-1-(2-morpholin-4-ylsulfonyl-4-nitrophenyl)piperidine-3-carboxamide
PubChem CID27002680
Molecular FormulaC20H30N4O6S
Molecular Weight454.55 g/mol
Exact Mass454.19
IUPAC Name(3S)-N,N-diethyl-1-(2-morpholin-4-ylsulfonyl-4-nitrophenyl)piperidine-3-carboxamide
SMILESCCN(CC)C(=O)[C@H]1CCCN(c2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCOCC2)C1
InChIInChI=1S/C20H30N4O6S/c1-3-21(4-2)20(25)16-6-5-9-22(15-16)18-8-7-17(24(26)27)14-19(18)31(28,29)23-10-12-30-13-11-23/h7-8,14,16H,3-6,9-13,15H2,1-2H3/t16-/m0/s1
InChIKeyUBVOSIDCHDGDFN-INIZCTEOSA-N
XLogP1.70
TPSA113.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.55
LogP ≤ 51.70
H-Bond Donors ≤ 50
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

(3R)-N,N-diethyl-1-(4-nitro-2-pyrrolidin-1-ylsulfonylphenyl)piperidine-3-carboxamide
CID 40782800
(3S)-N,N-diethyl-1-[2-[(4-morpholin-4-yl-3-piperidin-1-ylsulfonylphenyl)iminomethyl]-4-nitrophenyl]piperidine-3-carboxamide
CID 98070874
1-(2,4-dinitrophenyl)-N,N-diethylpiperidine-3-carboxamide
CID 3124720
1-[4-(2-morpholin-4-ylsulfonyl-4-nitrophenyl)piperazin-1-yl]ethanone
CID 3276698
1-[2-[(carbamoylhydrazinylidene)methyl]-4-nitrophenyl]-N,N-diethylpiperidine-3-carboxamide
CID 3289715
4-(2-ethyl-5-nitrophenyl)sulfonylmorpholine
CID 47454150
(3R)-N,N-diethyl-1-(2-nitrophenyl)piperidine-3-carboxamide
CID 7123107
(3S)-1-[2-[(2Z)-2-[[2-(diethylamino)-5-nitrophenyl]methylidene]hydrazinyl]-5-nitrophenyl]sulfonyl-N,N-diethylpiperidine-3-carboxamide
CID 124530030
4-ethoxy-1-(4-nitro-2-pyrrolidin-1-ylsulfonylphenyl)piperidine
CID 133271352
4-[4-(2-morpholin-4-ylsulfonyl-4-nitrophenyl)-1,4-diazepan-1-yl]benzonitrile
CID 55828668
1-(4-nitro-2-pyrrolidin-1-ylsulfonylphenyl)-N-phenylpiperidin-3-amine
CID 133363222
4-[2-[2-(3-methylphenyl)pyrrolidin-1-yl]-5-nitrophenyl]sulfonylmorpholine
CID 60526957

Frequently Asked Questions

What is the IUPAC name of (3S)-N,N-diethyl-1-(2-morpholin-4-ylsulfonyl-4-nitrophenyl)piperidine-3-carboxamide?
The IUPAC name of (3S)-N,N-diethyl-1-(2-morpholin-4-ylsulfonyl-4-nitrophenyl)piperidine-3-carboxamide (CID 27002680) is (3S)-N,N-diethyl-1-(2-morpholin-4-ylsulfonyl-4-nitrophenyl)piperidine-3-carboxamide.
What is the SMILES notation for (3S)-N,N-diethyl-1-(2-morpholin-4-ylsulfonyl-4-nitrophenyl)piperidine-3-carboxamide?
The canonical SMILES for (3S)-N,N-diethyl-1-(2-morpholin-4-ylsulfonyl-4-nitrophenyl)piperidine-3-carboxamide is CCN(CC)C(=O)[C@H]1CCCN(c2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCOCC2)C1.
What is the InChIKey of (3S)-N,N-diethyl-1-(2-morpholin-4-ylsulfonyl-4-nitrophenyl)piperidine-3-carboxamide?
The InChIKey is UBVOSIDCHDGDFN-INIZCTEOSA-N. The full InChI is InChI=1S/C20H30N4O6S/c1-3-21(4-2)20(25)16-6-5-9-22(15-16)18-8-7-17(24(26)27)14-19(18)31(28,29)23-10-12-30-13-11-23/h7-8,14,16H,3-6,9-13,15H2,1-2H3/t16-/m0/s1.
What are the key properties of (3S)-N,N-diethyl-1-(2-morpholin-4-ylsulfonyl-4-nitrophenyl)piperidine-3-carboxamide?
(3S)-N,N-diethyl-1-(2-morpholin-4-ylsulfonyl-4-nitrophenyl)piperidine-3-carboxamide has a molecular weight of 454.55 g/mol, XLogP of 1.70, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N,N-diethyl-1-(2-morpholin-4-ylsulfonyl-4-nitrophenyl)piperidine-3-carboxamide is sourced from PubChem (CID 27002680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).