2-(4-chloro-N-methylsulfonylanilino)-N-[(4-morpholin-4-ylphenyl)methyl]butanamide

C22H28ClN3O4S — CID 53284132

IUPAC2-(4-chloro-N-methylsulfonylanilino)-N-[(4-morpholin-4-ylphenyl)methyl]butanamide
SMILESCCC(C(=O)NCc1ccc(N2CCOCC2)cc1)N(c1ccc(Cl)cc1)S(C)(=O)=O
InChIInChI=1S/C22H28ClN3O4S/c1-3-21(26(31(2,28)29)20-10-6-18(23)7-11-20)22(27)24-16-17-4-8-19(9-5-17)25-12-14-30-15-13-25/h4-11,21H,3,12-16H2,1-2H3,(H,24,27)
InChIKeyVDZCZISMYFDVTJ-UHFFFAOYSA-N
MW466.00 g/mol
LogP3.04
Rot. Bonds8

About 2-(4-chloro-N-methylsulfonylanilino)-N-[(4-morpholin-4-ylphenyl)methyl]butanamide

2-(4-chloro-N-methylsulfonylanilino)-N-[(4-morpholin-4-ylphenyl)methyl]butanamide (PubChem CID 53284132) has the molecular formula C22H28ClN3O4S and a molecular weight of 466.00 g/mol. Its IUPAC name is 2-(4-chloro-N-methylsulfonylanilino)-N-[(4-morpholin-4-ylphenyl)methyl]butanamide.

Molecular Properties

Compound Name2-(4-chloro-N-methylsulfonylanilino)-N-[(4-morpholin-4-ylphenyl)methyl]butanamide
PubChem CID53284132
Molecular FormulaC22H28ClN3O4S
Molecular Weight466.00 g/mol
Exact Mass465.15
IUPAC Name2-(4-chloro-N-methylsulfonylanilino)-N-[(4-morpholin-4-ylphenyl)methyl]butanamide
SMILESCCC(C(=O)NCc1ccc(N2CCOCC2)cc1)N(c1ccc(Cl)cc1)S(C)(=O)=O
InChIInChI=1S/C22H28ClN3O4S/c1-3-21(26(31(2,28)29)20-10-6-18(23)7-11-20)22(27)24-16-17-4-8-19(9-5-17)25-12-14-30-15-13-25/h4-11,21H,3,12-16H2,1-2H3,(H,24,27)
InChIKeyVDZCZISMYFDVTJ-UHFFFAOYSA-N
XLogP3.04
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.00
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(4-morpholin-4-ylphenyl)methyl]butanamide
CID 53284119
(2R)-2-(4-chloro-N-methylsulfonylanilino)-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]butanamide
CID 92650798
(2S)-2-(4-methyl-N-methylsulfonylanilino)-N-(4-morpholin-4-ylphenyl)butanamide
CID 100521477
(2S)-2-(4-fluoro-N-methylsulfonylanilino)-N-(4-morpholin-4-ylphenyl)butanamide
CID 100521515
(2R)-2-(4-chloro-N-methylsulfonylanilino)-N-[(3,4-dimethoxyphenyl)methyl]butanamide
CID 94027037
(2R)-2-(4-methoxy-N-methylsulfonylanilino)-N-(4-morpholin-4-ylphenyl)butanamide
CID 100523649
(2R)-2-(4-fluoro-N-methylsulfonylanilino)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]butanamide
CID 94015524
2-(4-chloro-N-methylsulfonylanilino)-N-(naphthalen-1-ylmethyl)butanamide
CID 133218974
2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-(3-morpholin-4-ylpropyl)butanamide
CID 132670674
2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]butanamide
CID 132663369
N-[2-(4-chlorophenyl)ethyl]-2-(4-fluoro-N-methylsulfonylanilino)butanamide
CID 133229508
(2S)-2-[methyl(methylsulfonyl)amino]-N-[(4-morpholin-4-ylphenyl)methyl]-2-phenylacetamide
CID 125058003

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-N-methylsulfonylanilino)-N-[(4-morpholin-4-ylphenyl)methyl]butanamide?
The IUPAC name of 2-(4-chloro-N-methylsulfonylanilino)-N-[(4-morpholin-4-ylphenyl)methyl]butanamide (CID 53284132) is 2-(4-chloro-N-methylsulfonylanilino)-N-[(4-morpholin-4-ylphenyl)methyl]butanamide.
What is the SMILES notation for 2-(4-chloro-N-methylsulfonylanilino)-N-[(4-morpholin-4-ylphenyl)methyl]butanamide?
The canonical SMILES for 2-(4-chloro-N-methylsulfonylanilino)-N-[(4-morpholin-4-ylphenyl)methyl]butanamide is CCC(C(=O)NCc1ccc(N2CCOCC2)cc1)N(c1ccc(Cl)cc1)S(C)(=O)=O.
What is the InChIKey of 2-(4-chloro-N-methylsulfonylanilino)-N-[(4-morpholin-4-ylphenyl)methyl]butanamide?
The InChIKey is VDZCZISMYFDVTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClN3O4S/c1-3-21(26(31(2,28)29)20-10-6-18(23)7-11-20)22(27)24-16-17-4-8-19(9-5-17)25-12-14-30-15-13-25/h4-11,21H,3,12-16H2,1-2H3,(H,24,27).
What are the key properties of 2-(4-chloro-N-methylsulfonylanilino)-N-[(4-morpholin-4-ylphenyl)methyl]butanamide?
2-(4-chloro-N-methylsulfonylanilino)-N-[(4-morpholin-4-ylphenyl)methyl]butanamide has a molecular weight of 466.00 g/mol, XLogP of 3.04, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-N-methylsulfonylanilino)-N-[(4-morpholin-4-ylphenyl)methyl]butanamide is sourced from PubChem (CID 53284132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).