(3R)-N,N-diethyl-1-[5-nitro-2-[(2Z)-2-[(3-nitro-4-quinolin-8-ylsulfanylphenyl)methylidene]hydrazinyl]phenyl]sulfonylpiperidine-3-carboxamide

C32H33N7O7S2 — CID 99658625

IUPAC(3R)-N,N-diethyl-1-[5-nitro-2-[(2Z)-2-[(3-nitro-4-quinolin-8-ylsulfanylphenyl)methylidene]hydrazinyl]phenyl]sulfonylpiperidine-3-carboxamide
SMILESCCN(CC)C(=O)[C@@H]1CCCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2N/N=C\c2ccc(Sc3cccc4cccnc34)c([N+](=O)[O-])c2)C1
InChIInChI=1S/C32H33N7O7S2/c1-3-36(4-2)32(40)24-10-7-17-37(21-24)48(45,46)30-19-25(38(41)42)13-14-26(30)35-34-20-22-12-15-28(27(18-22)39(43)44)47-29-11-5-8-23-9-6-16-33-31(23)29/h5-6,8-9,11-16,18-20,24,35H,3-4,7,10,17,21H2,1-2H3/b34-20-/t24-/m1/s1
InChIKeyGAYMUBOGSKIVNV-UDDRSKGWSA-N
MW691.79 g/mol
LogP5.92
Rot. Bonds12

About (3R)-N,N-diethyl-1-[5-nitro-2-[(2Z)-2-[(3-nitro-4-quinolin-8-ylsulfanylphenyl)methylidene]hydrazinyl]phenyl]sulfonylpiperidine-3-carboxamide

(3R)-N,N-diethyl-1-[5-nitro-2-[(2Z)-2-[(3-nitro-4-quinolin-8-ylsulfanylphenyl)methylidene]hydrazinyl]phenyl]sulfonylpiperidine-3-carboxamide (PubChem CID 99658625) has the molecular formula C32H33N7O7S2 and a molecular weight of 691.79 g/mol. Its IUPAC name is (3R)-N,N-diethyl-1-[5-nitro-2-[(2Z)-2-[(3-nitro-4-quinolin-8-ylsulfanylphenyl)methylidene]hydrazinyl]phenyl]sulfonylpiperidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N,N-diethyl-1-[5-nitro-2-[(2Z)-2-[(3-nitro-4-quinolin-8-ylsulfanylphenyl)methylidene]hydrazinyl]phenyl]sulfonylpiperidine-3-carboxamide
PubChem CID99658625
Molecular FormulaC32H33N7O7S2
Molecular Weight691.79 g/mol
Exact Mass691.19
IUPAC Name(3R)-N,N-diethyl-1-[5-nitro-2-[(2Z)-2-[(3-nitro-4-quinolin-8-ylsulfanylphenyl)methylidene]hydrazinyl]phenyl]sulfonylpiperidine-3-carboxamide
SMILESCCN(CC)C(=O)[C@@H]1CCCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2N/N=C\c2ccc(Sc3cccc4cccnc34)c([N+](=O)[O-])c2)C1
InChIInChI=1S/C32H33N7O7S2/c1-3-36(4-2)32(40)24-10-7-17-37(21-24)48(45,46)30-19-25(38(41)42)13-14-26(30)35-34-20-22-12-15-28(27(18-22)39(43)44)47-29-11-5-8-23-9-6-16-33-31(23)29/h5-6,8-9,11-16,18-20,24,35H,3-4,7,10,17,21H2,1-2H3/b34-20-/t24-/m1/s1
InChIKeyGAYMUBOGSKIVNV-UDDRSKGWSA-N
XLogP5.92
TPSA181.25 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500691.79
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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

2-morpholin-4-ylsulfonyl-4-nitro-N-[(Z)-(3-nitro-4-quinolin-8-ylsulfanylphenyl)methylideneamino]aniline
CID 124530195
4-nitro-N-[(Z)-(3-nitro-4-quinolin-8-ylsulfanylphenyl)methylideneamino]-2-(4-phenylpiperazin-1-yl)sulfonylaniline
CID 124598206
N,N-dimethyl-5-nitro-2-[(2Z)-2-[(3-nitro-4-quinolin-8-ylsulfanylphenyl)methylidene]hydrazinyl]benzenesulfonamide
CID 98085734
5-nitro-2-[(2Z)-2-[(3-nitro-4-quinolin-8-ylsulfanylphenyl)methylidene]hydrazinyl]-N,N-dipropylbenzenesulfonamide
CID 124530192
(3S)-1-[2-[(2Z)-2-[[2-(diethylamino)-5-nitrophenyl]methylidene]hydrazinyl]-5-nitrophenyl]sulfonyl-N,N-diethylpiperidine-3-carboxamide
CID 124530030
N,N-diethyl-2-[(2Z)-2-[[4-(1-methylimidazol-2-yl)sulfanyl-3-nitrophenyl]methylidene]hydrazinyl]-5-nitrobenzenesulfonamide
CID 98071319
N-[(Z)-[4-(1,3-benzothiazol-2-ylsulfanyl)-3-nitrophenyl]methylideneamino]-2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-4-nitroaniline
CID 99656556
N-[(Z)-[4-(1,3-benzothiazol-2-ylsulfanyl)-3-nitrophenyl]methylideneamino]-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-4-nitroaniline
CID 99656558
1-[2-[(2Z)-2-[[4-[bis(2-methylpropyl)amino]-3-nitrophenyl]methylidene]hydrazinyl]-5-nitrophenyl]sulfonylpiperidine-4-carboxamide
CID 98053648
1-[2-[[[2-[bis(2-methylpropyl)sulfamoyl]-4-nitrophenyl]hydrazinylidene]methyl]phenyl]-N,N-diethylpiperidine-3-carboxamide
CID 3264210
2-[(2S,4S)-2,4-dimethylpiperidin-1-yl]sulfonyl-N-[(Z)-[4-(1-methylimidazol-2-yl)sulfanyl-3-nitrophenyl]methylideneamino]-4-nitroaniline
CID 98064920
(3R)-N,N-diethyl-1-(4-nitro-2-pyrrolidin-1-ylsulfonylphenyl)piperidine-3-carboxamide
CID 40782800

Frequently Asked Questions

What is the IUPAC name of (3R)-N,N-diethyl-1-[5-nitro-2-[(2Z)-2-[(3-nitro-4-quinolin-8-ylsulfanylphenyl)methylidene]hydrazinyl]phenyl]sulfonylpiperidine-3-carboxamide?
The IUPAC name of (3R)-N,N-diethyl-1-[5-nitro-2-[(2Z)-2-[(3-nitro-4-quinolin-8-ylsulfanylphenyl)methylidene]hydrazinyl]phenyl]sulfonylpiperidine-3-carboxamide (CID 99658625) is (3R)-N,N-diethyl-1-[5-nitro-2-[(2Z)-2-[(3-nitro-4-quinolin-8-ylsulfanylphenyl)methylidene]hydrazinyl]phenyl]sulfonylpiperidine-3-carboxamide.
What is the SMILES notation for (3R)-N,N-diethyl-1-[5-nitro-2-[(2Z)-2-[(3-nitro-4-quinolin-8-ylsulfanylphenyl)methylidene]hydrazinyl]phenyl]sulfonylpiperidine-3-carboxamide?
The canonical SMILES for (3R)-N,N-diethyl-1-[5-nitro-2-[(2Z)-2-[(3-nitro-4-quinolin-8-ylsulfanylphenyl)methylidene]hydrazinyl]phenyl]sulfonylpiperidine-3-carboxamide is CCN(CC)C(=O)[C@@H]1CCCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2N/N=C\c2ccc(Sc3cccc4cccnc34)c([N+](=O)[O-])c2)C1.
What is the InChIKey of (3R)-N,N-diethyl-1-[5-nitro-2-[(2Z)-2-[(3-nitro-4-quinolin-8-ylsulfanylphenyl)methylidene]hydrazinyl]phenyl]sulfonylpiperidine-3-carboxamide?
The InChIKey is GAYMUBOGSKIVNV-UDDRSKGWSA-N. The full InChI is InChI=1S/C32H33N7O7S2/c1-3-36(4-2)32(40)24-10-7-17-37(21-24)48(45,46)30-19-25(38(41)42)13-14-26(30)35-34-20-22-12-15-28(27(18-22)39(43)44)47-29-11-5-8-23-9-6-16-33-31(23)29/h5-6,8-9,11-16,18-20,24,35H,3-4,7,10,17,21H2,1-2H3/b34-20-/t24-/m1/s1.
What are the key properties of (3R)-N,N-diethyl-1-[5-nitro-2-[(2Z)-2-[(3-nitro-4-quinolin-8-ylsulfanylphenyl)methylidene]hydrazinyl]phenyl]sulfonylpiperidine-3-carboxamide?
(3R)-N,N-diethyl-1-[5-nitro-2-[(2Z)-2-[(3-nitro-4-quinolin-8-ylsulfanylphenyl)methylidene]hydrazinyl]phenyl]sulfonylpiperidine-3-carboxamide has a molecular weight of 691.79 g/mol, XLogP of 5.92, 12 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N,N-diethyl-1-[5-nitro-2-[(2Z)-2-[(3-nitro-4-quinolin-8-ylsulfanylphenyl)methylidene]hydrazinyl]phenyl]sulfonylpiperidine-3-carboxamide is sourced from PubChem (CID 99658625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).