N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-[(2R,4R)-2,4-dimethylpiperidin-1-yl]sulfonyl-4-nitroaniline

C21H24N4O6S — CID 93145591

IUPACN-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-[(2R,4R)-2,4-dimethylpiperidin-1-yl]sulfonyl-4-nitroaniline
SMILESC[C@@H]1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2N/N=C\c2ccc3c(c2)OCO3)[C@H](C)C1
InChIInChI=1S/C21H24N4O6S/c1-14-7-8-24(15(2)9-14)32(28,29)21-11-17(25(26)27)4-5-18(21)23-22-12-16-3-6-19-20(10-16)31-13-30-19/h3-6,10-12,14-15,23H,7-9,13H2,1-2H3/b22-12-/t14-,15-/m1/s1
InChIKeyYMIHJQITXUXBHY-LXNRVDKDSA-N
MW460.51 g/mol
LogP3.58
Rot. Bonds6

About N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-[(2R,4R)-2,4-dimethylpiperidin-1-yl]sulfonyl-4-nitroaniline

N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-[(2R,4R)-2,4-dimethylpiperidin-1-yl]sulfonyl-4-nitroaniline (PubChem CID 93145591) has the molecular formula C21H24N4O6S and a molecular weight of 460.51 g/mol. Its IUPAC name is N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-[(2R,4R)-2,4-dimethylpiperidin-1-yl]sulfonyl-4-nitroaniline.

Molecular Properties

Compound NameN-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-[(2R,4R)-2,4-dimethylpiperidin-1-yl]sulfonyl-4-nitroaniline
PubChem CID93145591
Molecular FormulaC21H24N4O6S
Molecular Weight460.51 g/mol
Exact Mass460.14
IUPAC NameN-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-[(2R,4R)-2,4-dimethylpiperidin-1-yl]sulfonyl-4-nitroaniline
SMILESC[C@@H]1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2N/N=C\c2ccc3c(c2)OCO3)[C@H](C)C1
InChIInChI=1S/C21H24N4O6S/c1-14-7-8-24(15(2)9-14)32(28,29)21-11-17(25(26)27)4-5-18(21)23-22-12-16-3-6-19-20(10-16)31-13-30-19/h3-6,10-12,14-15,23H,7-9,13H2,1-2H3/b22-12-/t14-,15-/m1/s1
InChIKeyYMIHJQITXUXBHY-LXNRVDKDSA-N
XLogP3.58
TPSA123.37 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.51
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-[(2S,4S)-2,4-dimethylpiperidin-1-yl]sulfonyl-N-[(Z)-[4-(1-methylimidazol-2-yl)sulfanyl-3-nitrophenyl]methylideneamino]-4-nitroaniline
CID 98064920
N-[(3,4-dichlorophenyl)methylideneamino]-2-morpholin-4-ylsulfonyl-4-nitroaniline
CID 3310986
N-[(4-ethylphenyl)methylideneamino]-2-morpholin-4-ylsulfonyl-4-nitroaniline
CID 3320010
2-[(2Z)-2-[[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-nitrophenyl]methylidene]hydrazinyl]-N-butyl-N-ethyl-5-nitrobenzenesulfonamide
CID 99658036
1-[2-[(2Z)-2-[(3,4-dimethoxyphenyl)methylidene]hydrazinyl]-5-nitrophenyl]sulfonylpiperidine-4-carboxamide
CID 94849551
N-(benzylideneamino)-2-morpholin-4-ylsulfonyl-4-nitroaniline
CID 5176460
5-[[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]sulfonyl-4-nitrophenyl]hydrazinylidene]methyl]-6-hydroxy-1H-pyrimidine-2,4-dione
CID 137035005
2-[(Z)-[[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-4-nitrophenyl]hydrazinylidene]methyl]phenol
CID 137172669
4-[2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)hydrazinyl]-N,N-diethyl-3-nitrobenzenesulfonamide
CID 4587772
2-morpholin-4-ylsulfonyl-4-nitro-N-[(2-nitrophenyl)methylideneamino]aniline
CID 3910260
N-methyl-2-(2-methylpiperidin-1-yl)sulfonyl-4-nitroaniline
CID 62148963
1-[2-[(2Z)-2-[[4-[bis(2-methylpropyl)amino]-3-nitrophenyl]methylidene]hydrazinyl]-5-nitrophenyl]sulfonylpiperidine-4-carboxamide
CID 98053648

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-[(2R,4R)-2,4-dimethylpiperidin-1-yl]sulfonyl-4-nitroaniline?
The IUPAC name of N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-[(2R,4R)-2,4-dimethylpiperidin-1-yl]sulfonyl-4-nitroaniline (CID 93145591) is N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-[(2R,4R)-2,4-dimethylpiperidin-1-yl]sulfonyl-4-nitroaniline.
What is the SMILES notation for N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-[(2R,4R)-2,4-dimethylpiperidin-1-yl]sulfonyl-4-nitroaniline?
The canonical SMILES for N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-[(2R,4R)-2,4-dimethylpiperidin-1-yl]sulfonyl-4-nitroaniline is C[C@@H]1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2N/N=C\c2ccc3c(c2)OCO3)[C@H](C)C1.
What is the InChIKey of N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-[(2R,4R)-2,4-dimethylpiperidin-1-yl]sulfonyl-4-nitroaniline?
The InChIKey is YMIHJQITXUXBHY-LXNRVDKDSA-N. The full InChI is InChI=1S/C21H24N4O6S/c1-14-7-8-24(15(2)9-14)32(28,29)21-11-17(25(26)27)4-5-18(21)23-22-12-16-3-6-19-20(10-16)31-13-30-19/h3-6,10-12,14-15,23H,7-9,13H2,1-2H3/b22-12-/t14-,15-/m1/s1.
What are the key properties of N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-[(2R,4R)-2,4-dimethylpiperidin-1-yl]sulfonyl-4-nitroaniline?
N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-[(2R,4R)-2,4-dimethylpiperidin-1-yl]sulfonyl-4-nitroaniline has a molecular weight of 460.51 g/mol, XLogP of 3.58, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-[(2R,4R)-2,4-dimethylpiperidin-1-yl]sulfonyl-4-nitroaniline is sourced from PubChem (CID 93145591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).