(3Z,6Z,9Z,12Z,15Z)-N-[(3S)-1-[2-[4-(4-chlorobenzoyl)phenoxy]acetyl]pyrrolidin-3-yl]octadeca-3,6,9,12,15-pentaenamide;sulfane

C37H45ClN2O4S — CID 159144347

IUPAC(3Z,6Z,9Z,12Z,15Z)-N-[(3S)-1-[2-[4-(4-chlorobenzoyl)phenoxy]acetyl]pyrrolidin-3-yl]octadeca-3,6,9,12,15-pentaenamide;sulfane
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC(=O)N[C@H]1CCN(C(=O)COc2ccc(C(=O)c3ccc(Cl)cc3)cc2)C1.S
InChIInChI=1S/C37H43ClN2O4.H2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-35(41)39-33-26-27-40(28-33)36(42)29-44-34-24-20-31(21-25-34)37(43)30-18-22-32(38)23-19-30;/h3-4,6-7,9-10,12-13,15-16,18-25,33H,2,5,8,11,14,17,26-29H2,1H3,(H,39,41);1H2/b4-3-,7-6-,10-9-,13-12-,16-15-;/t33-;/m0./s1
InChIKeyKIMJWXDNVJDOLC-KNTHTGNVSA-N
MW649.30 g/mol
LogP7.92
Rot. Bonds17

About (3Z,6Z,9Z,12Z,15Z)-N-[(3S)-1-[2-[4-(4-chlorobenzoyl)phenoxy]acetyl]pyrrolidin-3-yl]octadeca-3,6,9,12,15-pentaenamide;sulfane

(3Z,6Z,9Z,12Z,15Z)-N-[(3S)-1-[2-[4-(4-chlorobenzoyl)phenoxy]acetyl]pyrrolidin-3-yl]octadeca-3,6,9,12,15-pentaenamide;sulfane (PubChem CID 159144347) has the molecular formula C37H45ClN2O4S and a molecular weight of 649.30 g/mol. Its IUPAC name is (3Z,6Z,9Z,12Z,15Z)-N-[(3S)-1-[2-[4-(4-chlorobenzoyl)phenoxy]acetyl]pyrrolidin-3-yl]octadeca-3,6,9,12,15-pentaenamide;sulfane.

Molecular Properties

Compound Name(3Z,6Z,9Z,12Z,15Z)-N-[(3S)-1-[2-[4-(4-chlorobenzoyl)phenoxy]acetyl]pyrrolidin-3-yl]octadeca-3,6,9,12,15-pentaenamide;sulfane
PubChem CID159144347
Molecular FormulaC37H45ClN2O4S
Molecular Weight649.30 g/mol
Exact Mass648.28
IUPAC Name(3Z,6Z,9Z,12Z,15Z)-N-[(3S)-1-[2-[4-(4-chlorobenzoyl)phenoxy]acetyl]pyrrolidin-3-yl]octadeca-3,6,9,12,15-pentaenamide;sulfane
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC(=O)N[C@H]1CCN(C(=O)COc2ccc(C(=O)c3ccc(Cl)cc3)cc2)C1.S
InChIInChI=1S/C37H43ClN2O4.H2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-35(41)39-33-26-27-40(28-33)36(42)29-44-34-24-20-31(21-25-34)37(43)30-18-22-32(38)23-19-30;/h3-4,6-7,9-10,12-13,15-16,18-25,33H,2,5,8,11,14,17,26-29H2,1H3,(H,39,41);1H2/b4-3-,7-6-,10-9-,13-12-,16-15-;/t33-;/m0./s1
InChIKeyKIMJWXDNVJDOLC-KNTHTGNVSA-N
XLogP7.92
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.30
LogP ≤ 57.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (3Z,6Z,9Z,12Z,15Z)-N-[(3S)-1-[2-[4-(4-chlorobenzoyl)phenoxy]acetyl]pyrrolidin-3-yl]octadeca-3,6,9,12,15-pentaenamide;sulfane with MolForge

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Related Compounds

2-(4-chlorophenoxy)-1-[(3S)-3-(methylamino)pyrrolidin-1-yl]ethanone
CID 130320248
2-[4-(4-chlorobenzoyl)phenoxy]-N-[(3R)-1-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]pyrrolidin-3-yl]-2-methylpropanamide
CID 118539387
N-[1-[2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoyl]piperidin-4-yl]icosa-5,8,11,14,17-pentaenamide
CID 123587595
2-(4-chlorophenoxy)-1-[3-(methylamino)piperidin-1-yl]ethanone
CID 62535016
2-(4-chlorophenoxy)-N-[1-[2-(3,4-dimethylphenoxy)acetyl]piperidin-4-yl]acetamide
CID 108554325
N-[1-[2-(4-chlorophenoxy)acetyl]piperidin-4-yl]-2-(3,4-dimethylphenoxy)acetamide
CID 108552999
N-[1-[2-(4-chlorophenoxy)acetyl]piperidin-4-yl]-2-ethylbutanamide
CID 108555618
3-(4-chlorophenyl)-N-[1-[2-(4-ethoxyphenoxy)acetyl]piperidin-4-yl]propanamide
CID 108556618
2-(4-chlorophenoxy)-1-[3-(diethylamino)pyrrolidin-1-yl]ethanone
CID 110442714
1-[2-(4-chlorophenoxy)acetyl]-N-cyclopropylpiperidine-4-carboxamide
CID 113002538
N-(1-acetylpiperidin-4-yl)-2-[4-(4-fluorobenzoyl)phenoxy]acetamide
CID 55553899
4-[[2-(4-chlorophenoxy)acetyl]amino]piperidine-1-carboxylic acid
CID 68885629

Frequently Asked Questions

What is the IUPAC name of (3Z,6Z,9Z,12Z,15Z)-N-[(3S)-1-[2-[4-(4-chlorobenzoyl)phenoxy]acetyl]pyrrolidin-3-yl]octadeca-3,6,9,12,15-pentaenamide;sulfane?
The IUPAC name of (3Z,6Z,9Z,12Z,15Z)-N-[(3S)-1-[2-[4-(4-chlorobenzoyl)phenoxy]acetyl]pyrrolidin-3-yl]octadeca-3,6,9,12,15-pentaenamide;sulfane (CID 159144347) is (3Z,6Z,9Z,12Z,15Z)-N-[(3S)-1-[2-[4-(4-chlorobenzoyl)phenoxy]acetyl]pyrrolidin-3-yl]octadeca-3,6,9,12,15-pentaenamide;sulfane.
What is the SMILES notation for (3Z,6Z,9Z,12Z,15Z)-N-[(3S)-1-[2-[4-(4-chlorobenzoyl)phenoxy]acetyl]pyrrolidin-3-yl]octadeca-3,6,9,12,15-pentaenamide;sulfane?
The canonical SMILES for (3Z,6Z,9Z,12Z,15Z)-N-[(3S)-1-[2-[4-(4-chlorobenzoyl)phenoxy]acetyl]pyrrolidin-3-yl]octadeca-3,6,9,12,15-pentaenamide;sulfane is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC(=O)N[C@H]1CCN(C(=O)COc2ccc(C(=O)c3ccc(Cl)cc3)cc2)C1.S.
What is the InChIKey of (3Z,6Z,9Z,12Z,15Z)-N-[(3S)-1-[2-[4-(4-chlorobenzoyl)phenoxy]acetyl]pyrrolidin-3-yl]octadeca-3,6,9,12,15-pentaenamide;sulfane?
The InChIKey is KIMJWXDNVJDOLC-KNTHTGNVSA-N. The full InChI is InChI=1S/C37H43ClN2O4.H2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-35(41)39-33-26-27-40(28-33)36(42)29-44-34-24-20-31(21-25-34)37(43)30-18-22-32(38)23-19-30;/h3-4,6-7,9-10,12-13,15-16,18-25,33H,2,5,8,11,14,17,26-29H2,1H3,(H,39,41);1H2/b4-3-,7-6-,10-9-,13-12-,16-15-;/t33-;/m0./s1.
What are the key properties of (3Z,6Z,9Z,12Z,15Z)-N-[(3S)-1-[2-[4-(4-chlorobenzoyl)phenoxy]acetyl]pyrrolidin-3-yl]octadeca-3,6,9,12,15-pentaenamide;sulfane?
(3Z,6Z,9Z,12Z,15Z)-N-[(3S)-1-[2-[4-(4-chlorobenzoyl)phenoxy]acetyl]pyrrolidin-3-yl]octadeca-3,6,9,12,15-pentaenamide;sulfane has a molecular weight of 649.30 g/mol, XLogP of 7.92, 17 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,6Z,9Z,12Z,15Z)-N-[(3S)-1-[2-[4-(4-chlorobenzoyl)phenoxy]acetyl]pyrrolidin-3-yl]octadeca-3,6,9,12,15-pentaenamide;sulfane is sourced from PubChem (CID 159144347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).