(3Z)-1-[1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]-3-phenylmethoxyiminopropan-2-one

C21H24N2O4S — CID 101007735

IUPAC(3Z)-1-[1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]-3-phenylmethoxyiminopropan-2-one
SMILESCc1ccc(S(=O)(=O)N2CCC(CC(=O)/C=N\OCc3ccccc3)C2)cc1
InChIInChI=1S/C21H24N2O4S/c1-17-7-9-21(10-8-17)28(25,26)23-12-11-19(15-23)13-20(24)14-22-27-16-18-5-3-2-4-6-18/h2-10,14,19H,11-13,15-16H2,1H3/b22-14-
InChIKeyXPZJKVMJYKECFS-HMAPJEAMSA-N
MW400.50 g/mol
LogP3.17
Rot. Bonds8

About (3Z)-1-[1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]-3-phenylmethoxyiminopropan-2-one

(3Z)-1-[1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]-3-phenylmethoxyiminopropan-2-one (PubChem CID 101007735) has the molecular formula C21H24N2O4S and a molecular weight of 400.50 g/mol. Its IUPAC name is (3Z)-1-[1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]-3-phenylmethoxyiminopropan-2-one.

Molecular Properties

Compound Name(3Z)-1-[1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]-3-phenylmethoxyiminopropan-2-one
PubChem CID101007735
Molecular FormulaC21H24N2O4S
Molecular Weight400.50 g/mol
Exact Mass400.15
IUPAC Name(3Z)-1-[1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]-3-phenylmethoxyiminopropan-2-one
SMILESCc1ccc(S(=O)(=O)N2CCC(CC(=O)/C=N\OCc3ccccc3)C2)cc1
InChIInChI=1S/C21H24N2O4S/c1-17-7-9-21(10-8-17)28(25,26)23-12-11-19(15-23)13-20(24)14-22-27-16-18-5-3-2-4-6-18/h2-10,14,19H,11-13,15-16H2,1H3/b22-14-
InChIKeyXPZJKVMJYKECFS-HMAPJEAMSA-N
XLogP3.17
TPSA76.04 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

benzyl 3-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]propanoate
CID 166448326
1-(4-methylphenyl)sulfonyl-4-(3-phenylmethoxypropyl)piperidine
CID 162402953
benzyl N-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]carbamate
CID 162415610
2-[1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]ethanol
CID 102077480
CID 162403759
CID 162403759
2-[1-(benzenesulfonyl)pyrrolidin-3-yl]-N-benzylacetamide
CID 91907615
methyl 2-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]acetate
CID 11609299
N-benzyl-3-[1-(4-methylphenyl)sulfonylpiperidin-3-yl]propanamide
CID 91903725
3-chloro-1-(4-methylphenyl)sulfonylpyrrolidine
CID 63400608
benzyl 2-[1-(4-aminophenyl)sulfonylpiperidin-4-yl]acetate
CID 153039724
1-(4-methylphenyl)sulfonyl-N-[(4-phenylmethoxyphenyl)methyl]piperidine-4-carboxamide
CID 46590461
[1-(4-methylphenyl)sulfonylpiperidin-3-yl]methanol
CID 3318640

Frequently Asked Questions

What is the IUPAC name of (3Z)-1-[1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]-3-phenylmethoxyiminopropan-2-one?
The IUPAC name of (3Z)-1-[1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]-3-phenylmethoxyiminopropan-2-one (CID 101007735) is (3Z)-1-[1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]-3-phenylmethoxyiminopropan-2-one.
What is the SMILES notation for (3Z)-1-[1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]-3-phenylmethoxyiminopropan-2-one?
The canonical SMILES for (3Z)-1-[1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]-3-phenylmethoxyiminopropan-2-one is Cc1ccc(S(=O)(=O)N2CCC(CC(=O)/C=N\OCc3ccccc3)C2)cc1.
What is the InChIKey of (3Z)-1-[1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]-3-phenylmethoxyiminopropan-2-one?
The InChIKey is XPZJKVMJYKECFS-HMAPJEAMSA-N. The full InChI is InChI=1S/C21H24N2O4S/c1-17-7-9-21(10-8-17)28(25,26)23-12-11-19(15-23)13-20(24)14-22-27-16-18-5-3-2-4-6-18/h2-10,14,19H,11-13,15-16H2,1H3/b22-14-.
What are the key properties of (3Z)-1-[1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]-3-phenylmethoxyiminopropan-2-one?
(3Z)-1-[1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]-3-phenylmethoxyiminopropan-2-one has a molecular weight of 400.50 g/mol, XLogP of 3.17, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-1-[1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]-3-phenylmethoxyiminopropan-2-one is sourced from PubChem (CID 101007735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).