(3S)-N,N-diethyl-1-[2-[(4-morpholin-4-yl-3-piperidin-1-ylsulfonylphenyl)iminomethyl]-4-nitrophenyl]piperidine-3-carboxamide

C32H44N6O6S — CID 98070874

IUPAC(3S)-N,N-diethyl-1-[2-[(4-morpholin-4-yl-3-piperidin-1-ylsulfonylphenyl)iminomethyl]-4-nitrophenyl]piperidine-3-carboxamide
SMILESCCN(CC)C(=O)[C@H]1CCCN(c2ccc([N+](=O)[O-])cc2/C=N/c2ccc(N3CCOCC3)c(S(=O)(=O)N3CCCCC3)c2)C1
InChIInChI=1S/C32H44N6O6S/c1-3-34(4-2)32(39)25-9-8-14-36(24-25)29-13-11-28(38(40)41)21-26(29)23-33-27-10-12-30(35-17-19-44-20-18-35)31(22-27)45(42,43)37-15-6-5-7-16-37/h10-13,21-23,25H,3-9,14-20,24H2,1-2H3/b33-23+/t25-/m0/s1
InChIKeyLPBDXPBGPARSTL-IGKMFZNPSA-N
MW640.81 g/mol
LogP4.44
Rot. Bonds10

About (3S)-N,N-diethyl-1-[2-[(4-morpholin-4-yl-3-piperidin-1-ylsulfonylphenyl)iminomethyl]-4-nitrophenyl]piperidine-3-carboxamide

(3S)-N,N-diethyl-1-[2-[(4-morpholin-4-yl-3-piperidin-1-ylsulfonylphenyl)iminomethyl]-4-nitrophenyl]piperidine-3-carboxamide (PubChem CID 98070874) has the molecular formula C32H44N6O6S and a molecular weight of 640.81 g/mol. Its IUPAC name is (3S)-N,N-diethyl-1-[2-[(4-morpholin-4-yl-3-piperidin-1-ylsulfonylphenyl)iminomethyl]-4-nitrophenyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N,N-diethyl-1-[2-[(4-morpholin-4-yl-3-piperidin-1-ylsulfonylphenyl)iminomethyl]-4-nitrophenyl]piperidine-3-carboxamide
PubChem CID98070874
Molecular FormulaC32H44N6O6S
Molecular Weight640.81 g/mol
Exact Mass640.30
IUPAC Name(3S)-N,N-diethyl-1-[2-[(4-morpholin-4-yl-3-piperidin-1-ylsulfonylphenyl)iminomethyl]-4-nitrophenyl]piperidine-3-carboxamide
SMILESCCN(CC)C(=O)[C@H]1CCCN(c2ccc([N+](=O)[O-])cc2/C=N/c2ccc(N3CCOCC3)c(S(=O)(=O)N3CCCCC3)c2)C1
InChIInChI=1S/C32H44N6O6S/c1-3-34(4-2)32(39)25-9-8-14-36(24-25)29-13-11-28(38(40)41)21-26(29)23-33-27-10-12-30(35-17-19-44-20-18-35)31(22-27)45(42,43)37-15-6-5-7-16-37/h10-13,21-23,25H,3-9,14-20,24H2,1-2H3/b33-23+/t25-/m0/s1
InChIKeyLPBDXPBGPARSTL-IGKMFZNPSA-N
XLogP4.44
TPSA128.90 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500640.81
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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

(3S)-N,N-diethyl-1-(2-morpholin-4-ylsulfonyl-4-nitrophenyl)piperidine-3-carboxamide
CID 27002680
(3R)-N,N-diethyl-1-(4-nitro-2-pyrrolidin-1-ylsulfonylphenyl)piperidine-3-carboxamide
CID 40782800
N,N-dimethyl-4-nitro-2-[(4-piperidin-1-yl-3-piperidin-1-ylsulfonylphenyl)iminomethyl]aniline
CID 94849805
N,N-dimethyl-5-[(5-nitro-2-piperidin-1-ylphenyl)methylideneamino]-2-piperidin-1-ylbenzenesulfonamide
CID 94849818
1-[2-[(carbamoylhydrazinylidene)methyl]-4-nitrophenyl]-N,N-diethylpiperidine-3-carboxamide
CID 3289715
1-(4-nitrophenyl)-N-(4-piperidin-1-yl-3-piperidin-1-ylsulfonylphenyl)methanimine
CID 94849726
1-(2,4-dinitrophenyl)-N,N-diethylpiperidine-3-carboxamide
CID 3124720
(3S)-1-[2-[(2Z)-2-[[2-(diethylamino)-5-nitrophenyl]methylidene]hydrazinyl]-5-nitrophenyl]sulfonyl-N,N-diethylpiperidine-3-carboxamide
CID 124530030
1-[4-(2-morpholin-4-ylsulfonyl-4-nitrophenyl)piperazin-1-yl]ethanone
CID 3276698
(5-nitro-2-piperidin-1-ylphenyl)methylidenehydrazine
CID 168531238
1-[2-[[[2-[bis(2-methylpropyl)sulfamoyl]-4-nitrophenyl]hydrazinylidene]methyl]phenyl]-N,N-diethylpiperidine-3-carboxamide
CID 3264210
4-ethoxy-1-(4-nitro-2-pyrrolidin-1-ylsulfonylphenyl)piperidine
CID 133271352

Frequently Asked Questions

What is the IUPAC name of (3S)-N,N-diethyl-1-[2-[(4-morpholin-4-yl-3-piperidin-1-ylsulfonylphenyl)iminomethyl]-4-nitrophenyl]piperidine-3-carboxamide?
The IUPAC name of (3S)-N,N-diethyl-1-[2-[(4-morpholin-4-yl-3-piperidin-1-ylsulfonylphenyl)iminomethyl]-4-nitrophenyl]piperidine-3-carboxamide (CID 98070874) is (3S)-N,N-diethyl-1-[2-[(4-morpholin-4-yl-3-piperidin-1-ylsulfonylphenyl)iminomethyl]-4-nitrophenyl]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-N,N-diethyl-1-[2-[(4-morpholin-4-yl-3-piperidin-1-ylsulfonylphenyl)iminomethyl]-4-nitrophenyl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-N,N-diethyl-1-[2-[(4-morpholin-4-yl-3-piperidin-1-ylsulfonylphenyl)iminomethyl]-4-nitrophenyl]piperidine-3-carboxamide is CCN(CC)C(=O)[C@H]1CCCN(c2ccc([N+](=O)[O-])cc2/C=N/c2ccc(N3CCOCC3)c(S(=O)(=O)N3CCCCC3)c2)C1.
What is the InChIKey of (3S)-N,N-diethyl-1-[2-[(4-morpholin-4-yl-3-piperidin-1-ylsulfonylphenyl)iminomethyl]-4-nitrophenyl]piperidine-3-carboxamide?
The InChIKey is LPBDXPBGPARSTL-IGKMFZNPSA-N. The full InChI is InChI=1S/C32H44N6O6S/c1-3-34(4-2)32(39)25-9-8-14-36(24-25)29-13-11-28(38(40)41)21-26(29)23-33-27-10-12-30(35-17-19-44-20-18-35)31(22-27)45(42,43)37-15-6-5-7-16-37/h10-13,21-23,25H,3-9,14-20,24H2,1-2H3/b33-23+/t25-/m0/s1.
What are the key properties of (3S)-N,N-diethyl-1-[2-[(4-morpholin-4-yl-3-piperidin-1-ylsulfonylphenyl)iminomethyl]-4-nitrophenyl]piperidine-3-carboxamide?
(3S)-N,N-diethyl-1-[2-[(4-morpholin-4-yl-3-piperidin-1-ylsulfonylphenyl)iminomethyl]-4-nitrophenyl]piperidine-3-carboxamide has a molecular weight of 640.81 g/mol, XLogP of 4.44, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N,N-diethyl-1-[2-[(4-morpholin-4-yl-3-piperidin-1-ylsulfonylphenyl)iminomethyl]-4-nitrophenyl]piperidine-3-carboxamide is sourced from PubChem (CID 98070874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).