2-[(2S,4S)-2,4-dimethylpiperidin-1-yl]sulfonyl-N-[(Z)-[4-(1-methylimidazol-2-yl)sulfanyl-3-nitrophenyl]methylideneamino]-4-nitroaniline

C24H27N7O6S2 — CID 98064920

IUPAC2-[(2S,4S)-2,4-dimethylpiperidin-1-yl]sulfonyl-N-[(Z)-[4-(1-methylimidazol-2-yl)sulfanyl-3-nitrophenyl]methylideneamino]-4-nitroaniline
SMILESC[C@H]1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2N/N=C\c2ccc(Sc3nccn3C)c([N+](=O)[O-])c2)[C@@H](C)C1
InChIInChI=1S/C24H27N7O6S2/c1-16-8-10-29(17(2)12-16)39(36,37)23-14-19(30(32)33)5-6-20(23)27-26-15-18-4-7-22(21(13-18)31(34)35)38-24-25-9-11-28(24)3/h4-7,9,11,13-17,27H,8,10,12H2,1-3H3/b26-15-/t16-,17-/m0/s1
InChIKeyQJMBOOLWYLECBB-UJFKDCKASA-N
MW573.66 g/mol
LogP4.64
Rot. Bonds9

About 2-[(2S,4S)-2,4-dimethylpiperidin-1-yl]sulfonyl-N-[(Z)-[4-(1-methylimidazol-2-yl)sulfanyl-3-nitrophenyl]methylideneamino]-4-nitroaniline

2-[(2S,4S)-2,4-dimethylpiperidin-1-yl]sulfonyl-N-[(Z)-[4-(1-methylimidazol-2-yl)sulfanyl-3-nitrophenyl]methylideneamino]-4-nitroaniline (PubChem CID 98064920) has the molecular formula C24H27N7O6S2 and a molecular weight of 573.66 g/mol. Its IUPAC name is 2-[(2S,4S)-2,4-dimethylpiperidin-1-yl]sulfonyl-N-[(Z)-[4-(1-methylimidazol-2-yl)sulfanyl-3-nitrophenyl]methylideneamino]-4-nitroaniline.

Molecular Properties

Compound Name2-[(2S,4S)-2,4-dimethylpiperidin-1-yl]sulfonyl-N-[(Z)-[4-(1-methylimidazol-2-yl)sulfanyl-3-nitrophenyl]methylideneamino]-4-nitroaniline
PubChem CID98064920
Molecular FormulaC24H27N7O6S2
Molecular Weight573.66 g/mol
Exact Mass573.15
IUPAC Name2-[(2S,4S)-2,4-dimethylpiperidin-1-yl]sulfonyl-N-[(Z)-[4-(1-methylimidazol-2-yl)sulfanyl-3-nitrophenyl]methylideneamino]-4-nitroaniline
SMILESC[C@H]1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2N/N=C\c2ccc(Sc3nccn3C)c([N+](=O)[O-])c2)[C@@H](C)C1
InChIInChI=1S/C24H27N7O6S2/c1-16-8-10-29(17(2)12-16)39(36,37)23-14-19(30(32)33)5-6-20(23)27-26-15-18-4-7-22(21(13-18)31(34)35)38-24-25-9-11-28(24)3/h4-7,9,11,13-17,27H,8,10,12H2,1-3H3/b26-15-/t16-,17-/m0/s1
InChIKeyQJMBOOLWYLECBB-UJFKDCKASA-N
XLogP4.64
TPSA165.87 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.66
LogP ≤ 54.64
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

N,N-diethyl-2-[(2Z)-2-[[4-(1-methylimidazol-2-yl)sulfanyl-3-nitrophenyl]methylidene]hydrazinyl]-5-nitrobenzenesulfonamide
CID 98071319
N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-[(2R,4R)-2,4-dimethylpiperidin-1-yl]sulfonyl-4-nitroaniline
CID 93145591
N-(2-methoxyphenyl)-4-[2-[[4-(1-methylimidazol-2-yl)sulfanyl-3-nitrophenyl]methylidene]hydrazinyl]-3-nitrobenzenesulfonamide
CID 4830838
4-nitro-N-[(Z)-(3-nitro-4-quinolin-8-ylsulfanylphenyl)methylideneamino]-2-(4-phenylpiperazin-1-yl)sulfonylaniline
CID 124598206
2-morpholin-4-ylsulfonyl-4-nitro-N-[(Z)-(3-nitro-4-quinolin-8-ylsulfanylphenyl)methylideneamino]aniline
CID 124530195
(3R)-3-methyl-1-[4-(1-methylimidazol-2-yl)sulfanyl-3-nitrophenyl]sulfonylpiperidine
CID 9282756
(3R)-N,N-diethyl-1-[5-nitro-2-[(2Z)-2-[(3-nitro-4-quinolin-8-ylsulfanylphenyl)methylidene]hydrazinyl]phenyl]sulfonylpiperidine-3-carboxamide
CID 99658625
N-[(Z)-[4-(1,3-benzothiazol-2-ylsulfanyl)-3-nitrophenyl]methylideneamino]-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-4-nitroaniline
CID 99656558
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-methylimidazol-2-yl)sulfanyl-3-nitrophenyl]methylideneamino]phthalazin-1-amine
CID 6416524
N,N-dimethyl-5-nitro-2-[(2Z)-2-[(3-nitro-4-quinolin-8-ylsulfanylphenyl)methylidene]hydrazinyl]benzenesulfonamide
CID 98085734
N-[(Z)-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]methylideneamino]-2,4-dinitroaniline
CID 126202342

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,4S)-2,4-dimethylpiperidin-1-yl]sulfonyl-N-[(Z)-[4-(1-methylimidazol-2-yl)sulfanyl-3-nitrophenyl]methylideneamino]-4-nitroaniline?
The IUPAC name of 2-[(2S,4S)-2,4-dimethylpiperidin-1-yl]sulfonyl-N-[(Z)-[4-(1-methylimidazol-2-yl)sulfanyl-3-nitrophenyl]methylideneamino]-4-nitroaniline (CID 98064920) is 2-[(2S,4S)-2,4-dimethylpiperidin-1-yl]sulfonyl-N-[(Z)-[4-(1-methylimidazol-2-yl)sulfanyl-3-nitrophenyl]methylideneamino]-4-nitroaniline.
What is the SMILES notation for 2-[(2S,4S)-2,4-dimethylpiperidin-1-yl]sulfonyl-N-[(Z)-[4-(1-methylimidazol-2-yl)sulfanyl-3-nitrophenyl]methylideneamino]-4-nitroaniline?
The canonical SMILES for 2-[(2S,4S)-2,4-dimethylpiperidin-1-yl]sulfonyl-N-[(Z)-[4-(1-methylimidazol-2-yl)sulfanyl-3-nitrophenyl]methylideneamino]-4-nitroaniline is C[C@H]1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2N/N=C\c2ccc(Sc3nccn3C)c([N+](=O)[O-])c2)[C@@H](C)C1.
What is the InChIKey of 2-[(2S,4S)-2,4-dimethylpiperidin-1-yl]sulfonyl-N-[(Z)-[4-(1-methylimidazol-2-yl)sulfanyl-3-nitrophenyl]methylideneamino]-4-nitroaniline?
The InChIKey is QJMBOOLWYLECBB-UJFKDCKASA-N. The full InChI is InChI=1S/C24H27N7O6S2/c1-16-8-10-29(17(2)12-16)39(36,37)23-14-19(30(32)33)5-6-20(23)27-26-15-18-4-7-22(21(13-18)31(34)35)38-24-25-9-11-28(24)3/h4-7,9,11,13-17,27H,8,10,12H2,1-3H3/b26-15-/t16-,17-/m0/s1.
What are the key properties of 2-[(2S,4S)-2,4-dimethylpiperidin-1-yl]sulfonyl-N-[(Z)-[4-(1-methylimidazol-2-yl)sulfanyl-3-nitrophenyl]methylideneamino]-4-nitroaniline?
2-[(2S,4S)-2,4-dimethylpiperidin-1-yl]sulfonyl-N-[(Z)-[4-(1-methylimidazol-2-yl)sulfanyl-3-nitrophenyl]methylideneamino]-4-nitroaniline has a molecular weight of 573.66 g/mol, XLogP of 4.64, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,4S)-2,4-dimethylpiperidin-1-yl]sulfonyl-N-[(Z)-[4-(1-methylimidazol-2-yl)sulfanyl-3-nitrophenyl]methylideneamino]-4-nitroaniline is sourced from PubChem (CID 98064920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).