ethyl 4-[(4-pyrrolidin-1-ylsulfonylbenzoyl)hydrazinylidene]piperidine-1-carboxylate

C19H26N4O5S — CID 9466019

IUPACethyl 4-[(4-pyrrolidin-1-ylsulfonylbenzoyl)hydrazinylidene]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(=NNC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)CC1
InChIInChI=1S/C19H26N4O5S/c1-2-28-19(25)22-13-9-16(10-14-22)20-21-18(24)15-5-7-17(8-6-15)29(26,27)23-11-3-4-12-23/h5-8H,2-4,9-14H2,1H3,(H,21,24)
InChIKeyNRQLWCBWSGFKNA-UHFFFAOYSA-N
MW422.51 g/mol
LogP1.81
Rot. Bonds5

About ethyl 4-[(4-pyrrolidin-1-ylsulfonylbenzoyl)hydrazinylidene]piperidine-1-carboxylate

ethyl 4-[(4-pyrrolidin-1-ylsulfonylbenzoyl)hydrazinylidene]piperidine-1-carboxylate (PubChem CID 9466019) has the molecular formula C19H26N4O5S and a molecular weight of 422.51 g/mol. Its IUPAC name is ethyl 4-[(4-pyrrolidin-1-ylsulfonylbenzoyl)hydrazinylidene]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(4-pyrrolidin-1-ylsulfonylbenzoyl)hydrazinylidene]piperidine-1-carboxylate
PubChem CID9466019
Molecular FormulaC19H26N4O5S
Molecular Weight422.51 g/mol
Exact Mass422.16
IUPAC Nameethyl 4-[(4-pyrrolidin-1-ylsulfonylbenzoyl)hydrazinylidene]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(=NNC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)CC1
InChIInChI=1S/C19H26N4O5S/c1-2-28-19(25)22-13-9-16(10-14-22)20-21-18(24)15-5-7-17(8-6-15)29(26,27)23-11-3-4-12-23/h5-8H,2-4,9-14H2,1H3,(H,21,24)
InChIKeyNRQLWCBWSGFKNA-UHFFFAOYSA-N
XLogP1.81
TPSA108.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.51
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(cycloheptylideneamino)-4-pyrrolidin-1-ylsulfonylbenzamide
CID 9465917
ethyl 4-(pyridine-4-carbonylhydrazinylidene)piperidine-1-carboxylate
CID 5236956
N-[(4-tert-butylcyclohexylidene)amino]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 9466003
ethyl N-[[1-(4-methylphenyl)sulfonylpiperidin-4-ylidene]amino]carbamate
CID 171989433
ethyl 4-piperidin-1-ylsulfonylbenzoate
CID 1077892
ethyl 4-(4-methylphenyl)sulfonyl-1,4-diazepane-1-carboxylate
CID 110799188
N-[(Z)-butan-2-ylideneamino]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 9465901
ethyl 3-carbamoyl-2-[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 3513287
N-ethyl-4-pyrrolidin-1-ylsulfonylbenzamide
CID 26264709
ethyl 4-[N'-methyl-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]carbamimidoyl]piperazine-1-carboxylate
CID 111163082
ethyl 4-(carbamoylhydrazinylidene)piperidine-1-carboxylate
CID 3915088
ethyl 4-[4-(diethylcarbamoyl)phenyl]sulfonylpiperazine-1-carboxylate
CID 47952715

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(4-pyrrolidin-1-ylsulfonylbenzoyl)hydrazinylidene]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[(4-pyrrolidin-1-ylsulfonylbenzoyl)hydrazinylidene]piperidine-1-carboxylate (CID 9466019) is ethyl 4-[(4-pyrrolidin-1-ylsulfonylbenzoyl)hydrazinylidene]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[(4-pyrrolidin-1-ylsulfonylbenzoyl)hydrazinylidene]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[(4-pyrrolidin-1-ylsulfonylbenzoyl)hydrazinylidene]piperidine-1-carboxylate is CCOC(=O)N1CCC(=NNC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)CC1.
What is the InChIKey of ethyl 4-[(4-pyrrolidin-1-ylsulfonylbenzoyl)hydrazinylidene]piperidine-1-carboxylate?
The InChIKey is NRQLWCBWSGFKNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O5S/c1-2-28-19(25)22-13-9-16(10-14-22)20-21-18(24)15-5-7-17(8-6-15)29(26,27)23-11-3-4-12-23/h5-8H,2-4,9-14H2,1H3,(H,21,24).
What are the key properties of ethyl 4-[(4-pyrrolidin-1-ylsulfonylbenzoyl)hydrazinylidene]piperidine-1-carboxylate?
ethyl 4-[(4-pyrrolidin-1-ylsulfonylbenzoyl)hydrazinylidene]piperidine-1-carboxylate has a molecular weight of 422.51 g/mol, XLogP of 1.81, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(4-pyrrolidin-1-ylsulfonylbenzoyl)hydrazinylidene]piperidine-1-carboxylate is sourced from PubChem (CID 9466019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).