3-[acetyl-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methyl]amino]sulfanylbenzamide

C21H23Cl2N3O3S — CID 87294676

IUPAC3-[acetyl-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methyl]amino]sulfanylbenzamide
SMILESCC(=O)N(C[C@@H]1CN(Cc2ccc(Cl)c(Cl)c2)CCO1)Sc1cccc(C(N)=O)c1
InChIInChI=1S/C21H23Cl2N3O3S/c1-14(27)26(30-18-4-2-3-16(10-18)21(24)28)13-17-12-25(7-8-29-17)11-15-5-6-19(22)20(23)9-15/h2-6,9-10,17H,7-8,11-13H2,1H3,(H2,24,28)/t17-/m0/s1
InChIKeyICMVAYMSXAZTRE-KRWDZBQOSA-N
MW468.41 g/mol
LogP3.85
Rot. Bonds7

About 3-[acetyl-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methyl]amino]sulfanylbenzamide

3-[acetyl-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methyl]amino]sulfanylbenzamide (PubChem CID 87294676) has the molecular formula C21H23Cl2N3O3S and a molecular weight of 468.41 g/mol. Its IUPAC name is 3-[acetyl-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methyl]amino]sulfanylbenzamide.

Molecular Properties

Compound Name3-[acetyl-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methyl]amino]sulfanylbenzamide
PubChem CID87294676
Molecular FormulaC21H23Cl2N3O3S
Molecular Weight468.41 g/mol
Exact Mass467.08
IUPAC Name3-[acetyl-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methyl]amino]sulfanylbenzamide
SMILESCC(=O)N(C[C@@H]1CN(Cc2ccc(Cl)c(Cl)c2)CCO1)Sc1cccc(C(N)=O)c1
InChIInChI=1S/C21H23Cl2N3O3S/c1-14(27)26(30-18-4-2-3-16(10-18)21(24)28)13-17-12-25(7-8-29-17)11-15-5-6-19(22)20(23)9-15/h2-6,9-10,17H,7-8,11-13H2,1H3,(H2,24,28)/t17-/m0/s1
InChIKeyICMVAYMSXAZTRE-KRWDZBQOSA-N
XLogP3.85
TPSA75.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.41
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-[acetyl-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methyl]amino]sulfanylpyridine-3-carboxamide
CID 87294833
3-[2-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanylbenzamide
CID 59009157
4-[2-[acetyl-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methyl]amino]sulfanyl-1,3-thiazol-4-yl]benzoic acid
CID 87294183
N-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[[(2S)-4-[(3,4-difluorophenyl)methyl]morpholin-2-yl]methyl]acetamide
CID 87295144
[4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methanamine
CID 10308229
[(2R)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methanamine
CID 11346392
3-[[2-[acetyl-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methyl]amino]sulfanyl-1,3-thiazole-4-carbonyl]amino]propanoic acid;hydrochloride
CID 87294201
4-[2-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanylbenzamide
CID 59009090
3-[[(2S)-2-(pyrazol-1-ylmethyl)morpholin-4-yl]methyl]benzamide
CID 95299116
3-[[(2R)-2-[(3,5-dimethylpyrazol-1-yl)methyl]morpholin-4-yl]methyl]benzamide
CID 95274181
1-[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]-N-methylmethanamine;ethane
CID 143608551
2-(4-aminophenyl)sulfanyl-N-[[4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methyl]acetamide
CID 67168644

Frequently Asked Questions

What is the IUPAC name of 3-[acetyl-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methyl]amino]sulfanylbenzamide?
The IUPAC name of 3-[acetyl-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methyl]amino]sulfanylbenzamide (CID 87294676) is 3-[acetyl-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methyl]amino]sulfanylbenzamide.
What is the SMILES notation for 3-[acetyl-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methyl]amino]sulfanylbenzamide?
The canonical SMILES for 3-[acetyl-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methyl]amino]sulfanylbenzamide is CC(=O)N(C[C@@H]1CN(Cc2ccc(Cl)c(Cl)c2)CCO1)Sc1cccc(C(N)=O)c1.
What is the InChIKey of 3-[acetyl-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methyl]amino]sulfanylbenzamide?
The InChIKey is ICMVAYMSXAZTRE-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H23Cl2N3O3S/c1-14(27)26(30-18-4-2-3-16(10-18)21(24)28)13-17-12-25(7-8-29-17)11-15-5-6-19(22)20(23)9-15/h2-6,9-10,17H,7-8,11-13H2,1H3,(H2,24,28)/t17-/m0/s1.
What are the key properties of 3-[acetyl-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methyl]amino]sulfanylbenzamide?
3-[acetyl-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methyl]amino]sulfanylbenzamide has a molecular weight of 468.41 g/mol, XLogP of 3.85, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[acetyl-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methyl]amino]sulfanylbenzamide is sourced from PubChem (CID 87294676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).