3-methylsulfonyl-N-[[3-(3-morpholin-4-ylpropanoylamino)phenyl]methyl]benzamide

C22H27N3O5S — CID 55887600

IUPAC3-methylsulfonyl-N-[[3-(3-morpholin-4-ylpropanoylamino)phenyl]methyl]benzamide
SMILESCS(=O)(=O)c1cccc(C(=O)NCc2cccc(NC(=O)CCN3CCOCC3)c2)c1
InChIInChI=1S/C22H27N3O5S/c1-31(28,29)20-7-3-5-18(15-20)22(27)23-16-17-4-2-6-19(14-17)24-21(26)8-9-25-10-12-30-13-11-25/h2-7,14-15H,8-13,16H2,1H3,(H,23,27)(H,24,26)
InChIKeyCIXAGCGDLRDGKY-UHFFFAOYSA-N
MW445.54 g/mol
LogP1.68
Rot. Bonds8

About 3-methylsulfonyl-N-[[3-(3-morpholin-4-ylpropanoylamino)phenyl]methyl]benzamide

3-methylsulfonyl-N-[[3-(3-morpholin-4-ylpropanoylamino)phenyl]methyl]benzamide (PubChem CID 55887600) has the molecular formula C22H27N3O5S and a molecular weight of 445.54 g/mol. Its IUPAC name is 3-methylsulfonyl-N-[[3-(3-morpholin-4-ylpropanoylamino)phenyl]methyl]benzamide.

Molecular Properties

Compound Name3-methylsulfonyl-N-[[3-(3-morpholin-4-ylpropanoylamino)phenyl]methyl]benzamide
PubChem CID55887600
Molecular FormulaC22H27N3O5S
Molecular Weight445.54 g/mol
Exact Mass445.17
IUPAC Name3-methylsulfonyl-N-[[3-(3-morpholin-4-ylpropanoylamino)phenyl]methyl]benzamide
SMILESCS(=O)(=O)c1cccc(C(=O)NCc2cccc(NC(=O)CCN3CCOCC3)c2)c1
InChIInChI=1S/C22H27N3O5S/c1-31(28,29)20-7-3-5-18(15-20)22(27)23-16-17-4-2-6-19(14-17)24-21(26)8-9-25-10-12-30-13-11-25/h2-7,14-15H,8-13,16H2,1H3,(H,23,27)(H,24,26)
InChIKeyCIXAGCGDLRDGKY-UHFFFAOYSA-N
XLogP1.68
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.54
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[3-(3-morpholin-4-ylpropanoylamino)phenyl]methyl]-3-(propan-2-ylamino)benzamide
CID 86937453
N-[[3-(3-morpholin-4-ylpropanoylamino)phenyl]methyl]naphthalene-1-carboxamide
CID 60536022
1-methyl-N-[[3-(3-morpholin-4-ylpropanoylamino)phenyl]methyl]indole-3-carboxamide
CID 55991087
5-amino-2-methyl-N-[[3-(3-morpholin-4-ylpropanoylamino)phenyl]methyl]benzamide;dihydrochloride
CID 120642238
3-morpholin-4-yl-N-[3-[[[2-[(2-naphthalen-1-ylacetyl)amino]acetyl]amino]methyl]phenyl]propanamide
CID 55946576
2-fluoro-4-methoxy-N-[[3-(3-morpholin-4-ylpropanoylamino)phenyl]methyl]benzamide
CID 55888231
4-(benzimidazol-1-yl)-N-[[3-(3-morpholin-4-ylpropanoylamino)phenyl]methyl]benzamide
CID 55945184
N-[[3-(cyclopentanecarbonylamino)phenyl]methyl]-3-methylsulfonylbenzamide
CID 55894164
N-methyl-4-[3-[[3-(3-morpholin-4-ylpropanoylamino)phenyl]methylamino]-3-oxoprop-1-enyl]benzamide
CID 55888484
N-[3-[[3-(3,5-dimethylpyrazol-1-yl)propanoylamino]methyl]phenyl]-3-morpholin-4-ylpropanamide
CID 55886714
1-amino-N-[[3-(3-morpholin-4-ylpropanoylamino)phenyl]methyl]cyclohexane-1-carboxamide;dihydrochloride
CID 119849215
N-[3-[[[N'-methyl-N-(3-methylbutan-2-yl)carbamimidoyl]amino]methyl]phenyl]-3-morpholin-4-ylpropanamide;hydroiodide
CID 111000690

Frequently Asked Questions

What is the IUPAC name of 3-methylsulfonyl-N-[[3-(3-morpholin-4-ylpropanoylamino)phenyl]methyl]benzamide?
The IUPAC name of 3-methylsulfonyl-N-[[3-(3-morpholin-4-ylpropanoylamino)phenyl]methyl]benzamide (CID 55887600) is 3-methylsulfonyl-N-[[3-(3-morpholin-4-ylpropanoylamino)phenyl]methyl]benzamide.
What is the SMILES notation for 3-methylsulfonyl-N-[[3-(3-morpholin-4-ylpropanoylamino)phenyl]methyl]benzamide?
The canonical SMILES for 3-methylsulfonyl-N-[[3-(3-morpholin-4-ylpropanoylamino)phenyl]methyl]benzamide is CS(=O)(=O)c1cccc(C(=O)NCc2cccc(NC(=O)CCN3CCOCC3)c2)c1.
What is the InChIKey of 3-methylsulfonyl-N-[[3-(3-morpholin-4-ylpropanoylamino)phenyl]methyl]benzamide?
The InChIKey is CIXAGCGDLRDGKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O5S/c1-31(28,29)20-7-3-5-18(15-20)22(27)23-16-17-4-2-6-19(14-17)24-21(26)8-9-25-10-12-30-13-11-25/h2-7,14-15H,8-13,16H2,1H3,(H,23,27)(H,24,26).
What are the key properties of 3-methylsulfonyl-N-[[3-(3-morpholin-4-ylpropanoylamino)phenyl]methyl]benzamide?
3-methylsulfonyl-N-[[3-(3-morpholin-4-ylpropanoylamino)phenyl]methyl]benzamide has a molecular weight of 445.54 g/mol, XLogP of 1.68, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfonyl-N-[[3-(3-morpholin-4-ylpropanoylamino)phenyl]methyl]benzamide is sourced from PubChem (CID 55887600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).