N-[(Z)-butan-2-ylideneamino]-4-pyrrolidin-1-ylsulfonylbenzamide

C15H21N3O3S — CID 9465901

IUPACN-[(Z)-butan-2-ylideneamino]-4-pyrrolidin-1-ylsulfonylbenzamide
SMILESCC/C(C)=N\NC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C15H21N3O3S/c1-3-12(2)16-17-15(19)13-6-8-14(9-7-13)22(20,21)18-10-4-5-11-18/h6-9H,3-5,10-11H2,1-2H3,(H,17,19)/b16-12-
InChIKeyXIYMYHIMBDFGKG-VBKFSLOCSA-N
MW323.42 g/mol
LogP1.99
Rot. Bonds5

About N-[(Z)-butan-2-ylideneamino]-4-pyrrolidin-1-ylsulfonylbenzamide

N-[(Z)-butan-2-ylideneamino]-4-pyrrolidin-1-ylsulfonylbenzamide (PubChem CID 9465901) has the molecular formula C15H21N3O3S and a molecular weight of 323.42 g/mol. Its IUPAC name is N-[(Z)-butan-2-ylideneamino]-4-pyrrolidin-1-ylsulfonylbenzamide.

Molecular Properties

Compound NameN-[(Z)-butan-2-ylideneamino]-4-pyrrolidin-1-ylsulfonylbenzamide
PubChem CID9465901
Molecular FormulaC15H21N3O3S
Molecular Weight323.42 g/mol
Exact Mass323.13
IUPAC NameN-[(Z)-butan-2-ylideneamino]-4-pyrrolidin-1-ylsulfonylbenzamide
SMILESCC/C(C)=N\NC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C15H21N3O3S/c1-3-12(2)16-17-15(19)13-6-8-14(9-7-13)22(20,21)18-10-4-5-11-18/h6-9H,3-5,10-11H2,1-2H3,(H,17,19)/b16-12-
InChIKeyXIYMYHIMBDFGKG-VBKFSLOCSA-N
XLogP1.99
TPSA78.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.42
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[(Z)-hexan-2-ylideneamino]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 9465902
N-ethyl-4-pyrrolidin-1-ylsulfonylbenzamide
CID 26264709
4-methoxy-N-[(Z)-1-(4-piperidin-1-ylsulfonylphenyl)ethylideneamino]benzamide
CID 9359416
N-[(2S)-butan-2-yl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 26532430
N-(cycloheptylideneamino)-4-pyrrolidin-1-ylsulfonylbenzamide
CID 9465917
ethyl 4-[(4-pyrrolidin-1-ylsulfonylbenzoyl)hydrazinylidene]piperidine-1-carboxylate
CID 9466019
N-(4-acetylphenyl)-4-pyrrolidin-1-ylsulfonylbenzamide
CID 650028
4-pyrrolidin-1-ylsulfonyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)benzamide
CID 26252425
4-(azepan-1-ylsulfonyl)-N',N'-dimethylbenzohydrazide
CID 9163758
methyl 2-[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]acetate
CID 799852
N-(4-ethylphenyl)-4-piperidin-1-ylsulfonylbenzamide
CID 26697285
4-(azepan-1-ylsulfonyl)-N-hexylbenzamide
CID 8886320

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-butan-2-ylideneamino]-4-pyrrolidin-1-ylsulfonylbenzamide?
The IUPAC name of N-[(Z)-butan-2-ylideneamino]-4-pyrrolidin-1-ylsulfonylbenzamide (CID 9465901) is N-[(Z)-butan-2-ylideneamino]-4-pyrrolidin-1-ylsulfonylbenzamide.
What is the SMILES notation for N-[(Z)-butan-2-ylideneamino]-4-pyrrolidin-1-ylsulfonylbenzamide?
The canonical SMILES for N-[(Z)-butan-2-ylideneamino]-4-pyrrolidin-1-ylsulfonylbenzamide is CC/C(C)=N\NC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1.
What is the InChIKey of N-[(Z)-butan-2-ylideneamino]-4-pyrrolidin-1-ylsulfonylbenzamide?
The InChIKey is XIYMYHIMBDFGKG-VBKFSLOCSA-N. The full InChI is InChI=1S/C15H21N3O3S/c1-3-12(2)16-17-15(19)13-6-8-14(9-7-13)22(20,21)18-10-4-5-11-18/h6-9H,3-5,10-11H2,1-2H3,(H,17,19)/b16-12-.
What are the key properties of N-[(Z)-butan-2-ylideneamino]-4-pyrrolidin-1-ylsulfonylbenzamide?
N-[(Z)-butan-2-ylideneamino]-4-pyrrolidin-1-ylsulfonylbenzamide has a molecular weight of 323.42 g/mol, XLogP of 1.99, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-butan-2-ylideneamino]-4-pyrrolidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 9465901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).