[2-(2-chloro-5-nitroanilino)-2-oxoethyl] 4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate

C22H24ClN3O7S — CID 26916479

IUPAC[2-(2-chloro-5-nitroanilino)-2-oxoethyl] 4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate
SMILESC[C@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(C(=O)OCC(=O)Nc3cc([N+](=O)[O-])ccc3Cl)cc2)C1
InChIInChI=1S/C22H24ClN3O7S/c1-14-9-15(2)12-25(11-14)34(31,32)18-6-3-16(4-7-18)22(28)33-13-21(27)24-20-10-17(26(29)30)5-8-19(20)23/h3-8,10,14-15H,9,11-13H2,1-2H3,(H,24,27)/t14-,15-/m0/s1
InChIKeyRZOBKHHNQUWQDU-GJZGRUSLSA-N
MW509.97 g/mol
LogP3.71
Rot. Bonds7

About [2-(2-chloro-5-nitroanilino)-2-oxoethyl] 4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate

[2-(2-chloro-5-nitroanilino)-2-oxoethyl] 4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate (PubChem CID 26916479) has the molecular formula C22H24ClN3O7S and a molecular weight of 509.97 g/mol. Its IUPAC name is [2-(2-chloro-5-nitroanilino)-2-oxoethyl] 4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate.

Molecular Properties

Compound Name[2-(2-chloro-5-nitroanilino)-2-oxoethyl] 4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate
PubChem CID26916479
Molecular FormulaC22H24ClN3O7S
Molecular Weight509.97 g/mol
Exact Mass509.10
IUPAC Name[2-(2-chloro-5-nitroanilino)-2-oxoethyl] 4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate
SMILESC[C@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(C(=O)OCC(=O)Nc3cc([N+](=O)[O-])ccc3Cl)cc2)C1
InChIInChI=1S/C22H24ClN3O7S/c1-14-9-15(2)12-25(11-14)34(31,32)18-6-3-16(4-7-18)22(28)33-13-21(27)24-20-10-17(26(29)30)5-8-19(20)23/h3-8,10,14-15H,9,11-13H2,1-2H3,(H,24,27)/t14-,15-/m0/s1
InChIKeyRZOBKHHNQUWQDU-GJZGRUSLSA-N
XLogP3.71
TPSA135.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.97
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-[5-(azepan-1-ylsulfonyl)-2-chloroanilino]-2-oxoethyl] 4-nitrobenzoate
CID 71904991
[2-(2,5-dimethylanilino)-2-oxoethyl] 4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate
CID 41179971
[2-(2-chloro-5-nitroanilino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)benzoate
CID 2545234
[2-(2-benzoyl-4-chloroanilino)-2-oxoethyl] 4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate
CID 3423473
[2-(4-nitroanilino)-2-oxoethyl] 4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate
CID 42967904
[2-(2-chloro-5-nitroanilino)-2-oxoethyl] 4-phenylbenzoate
CID 42963225
[2-(2-cyano-4-nitroanilino)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate
CID 3277103
[2-[(3,5-dichloro-4-methyl-2-pyridinyl)amino]-2-oxoethyl] 4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate
CID 2112493
[2-[4-(3,5-dimethylpiperidin-1-yl)sulfonylanilino]-2-oxoethyl] 1-methyl-4-nitropyrrole-2-carboxylate
CID 24531382
[2-(tert-butylamino)-2-oxoethyl] 4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate
CID 2600612
4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(2-methoxy-4-nitrophenyl)benzamide
CID 3635341
4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(2-methoxy-4-nitrophenyl)benzamide
CID 42100756

Frequently Asked Questions

What is the IUPAC name of [2-(2-chloro-5-nitroanilino)-2-oxoethyl] 4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate?
The IUPAC name of [2-(2-chloro-5-nitroanilino)-2-oxoethyl] 4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate (CID 26916479) is [2-(2-chloro-5-nitroanilino)-2-oxoethyl] 4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate.
What is the SMILES notation for [2-(2-chloro-5-nitroanilino)-2-oxoethyl] 4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate?
The canonical SMILES for [2-(2-chloro-5-nitroanilino)-2-oxoethyl] 4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate is C[C@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(C(=O)OCC(=O)Nc3cc([N+](=O)[O-])ccc3Cl)cc2)C1.
What is the InChIKey of [2-(2-chloro-5-nitroanilino)-2-oxoethyl] 4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate?
The InChIKey is RZOBKHHNQUWQDU-GJZGRUSLSA-N. The full InChI is InChI=1S/C22H24ClN3O7S/c1-14-9-15(2)12-25(11-14)34(31,32)18-6-3-16(4-7-18)22(28)33-13-21(27)24-20-10-17(26(29)30)5-8-19(20)23/h3-8,10,14-15H,9,11-13H2,1-2H3,(H,24,27)/t14-,15-/m0/s1.
What are the key properties of [2-(2-chloro-5-nitroanilino)-2-oxoethyl] 4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate?
[2-(2-chloro-5-nitroanilino)-2-oxoethyl] 4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate has a molecular weight of 509.97 g/mol, XLogP of 3.71, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-chloro-5-nitroanilino)-2-oxoethyl] 4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate is sourced from PubChem (CID 26916479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).