(2S)-N-[3-(dimethylsulfamoyl)phenyl]-2-[4-(4-methylpiperidin-1-yl)anilino]propanamide

C23H32N4O3S — CID 25352078

IUPAC(2S)-N-[3-(dimethylsulfamoyl)phenyl]-2-[4-(4-methylpiperidin-1-yl)anilino]propanamide
SMILESCC1CCN(c2ccc(N[C@@H](C)C(=O)Nc3cccc(S(=O)(=O)N(C)C)c3)cc2)CC1
InChIInChI=1S/C23H32N4O3S/c1-17-12-14-27(15-13-17)21-10-8-19(9-11-21)24-18(2)23(28)25-20-6-5-7-22(16-20)31(29,30)26(3)4/h5-11,16-18,24H,12-15H2,1-4H3,(H,25,28)/t18-/m0/s1
InChIKeyMVAIBKXAZYUAQM-SFHVURJKSA-N
MW444.60 g/mol
LogP3.61
Rot. Bonds7

About (2S)-N-[3-(dimethylsulfamoyl)phenyl]-2-[4-(4-methylpiperidin-1-yl)anilino]propanamide

(2S)-N-[3-(dimethylsulfamoyl)phenyl]-2-[4-(4-methylpiperidin-1-yl)anilino]propanamide (PubChem CID 25352078) has the molecular formula C23H32N4O3S and a molecular weight of 444.60 g/mol. Its IUPAC name is (2S)-N-[3-(dimethylsulfamoyl)phenyl]-2-[4-(4-methylpiperidin-1-yl)anilino]propanamide.

Molecular Properties

Compound Name(2S)-N-[3-(dimethylsulfamoyl)phenyl]-2-[4-(4-methylpiperidin-1-yl)anilino]propanamide
PubChem CID25352078
Molecular FormulaC23H32N4O3S
Molecular Weight444.60 g/mol
Exact Mass444.22
IUPAC Name(2S)-N-[3-(dimethylsulfamoyl)phenyl]-2-[4-(4-methylpiperidin-1-yl)anilino]propanamide
SMILESCC1CCN(c2ccc(N[C@@H](C)C(=O)Nc3cccc(S(=O)(=O)N(C)C)c3)cc2)CC1
InChIInChI=1S/C23H32N4O3S/c1-17-12-14-27(15-13-17)21-10-8-19(9-11-21)24-18(2)23(28)25-20-6-5-7-22(16-20)31(29,30)26(3)4/h5-11,16-18,24H,12-15H2,1-4H3,(H,25,28)/t18-/m0/s1
InChIKeyMVAIBKXAZYUAQM-SFHVURJKSA-N
XLogP3.61
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.60
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

(2R)-N-(3-fluorophenyl)-2-[4-(4-methylpiperidin-1-yl)anilino]propanamide
CID 25352661
(2R)-N-(3-methoxyphenyl)-2-[4-(4-methylpiperidin-1-yl)anilino]propanamide
CID 25388633
N-[3-(dimethylsulfamoyl)phenyl]-2-[4-(4-hydroxyphenyl)piperazin-1-yl]propanamide
CID 46800835
2-[[2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl]-methylamino]-N-(4-morpholin-4-ylphenyl)acetamide
CID 55354482
(2R)-N-[3-(dimethylsulfamoyl)phenyl]-2-(spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylamino)propanamide
CID 35644022
(2S)-N-(2,5-dimethoxyphenyl)-2-[4-(4-methylpiperidin-1-yl)anilino]propanamide
CID 25351726
(2S)-N-(2-chloro-4-nitrophenyl)-2-[4-(4-methylpiperidin-1-yl)anilino]propanamide
CID 25357702
N-[1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl]benzamide
CID 18163583
2-amino-N-[4-(4-methylpiperidin-1-yl)phenyl]propanamide
CID 60719278
N,N-dimethyl-3-[[4-(4-methylpiperidin-1-yl)phenyl]carbamoylamino]benzamide
CID 48748137
N'-(3-methylphenyl)-N-[4-(4-methylpiperidin-1-yl)phenyl]oxamide
CID 108986740
N-[3-(dimethylsulfamoyl)phenyl]-2-methyl-3-(methylamino)propanamide;hydrochloride
CID 119672946

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[3-(dimethylsulfamoyl)phenyl]-2-[4-(4-methylpiperidin-1-yl)anilino]propanamide?
The IUPAC name of (2S)-N-[3-(dimethylsulfamoyl)phenyl]-2-[4-(4-methylpiperidin-1-yl)anilino]propanamide (CID 25352078) is (2S)-N-[3-(dimethylsulfamoyl)phenyl]-2-[4-(4-methylpiperidin-1-yl)anilino]propanamide.
What is the SMILES notation for (2S)-N-[3-(dimethylsulfamoyl)phenyl]-2-[4-(4-methylpiperidin-1-yl)anilino]propanamide?
The canonical SMILES for (2S)-N-[3-(dimethylsulfamoyl)phenyl]-2-[4-(4-methylpiperidin-1-yl)anilino]propanamide is CC1CCN(c2ccc(N[C@@H](C)C(=O)Nc3cccc(S(=O)(=O)N(C)C)c3)cc2)CC1.
What is the InChIKey of (2S)-N-[3-(dimethylsulfamoyl)phenyl]-2-[4-(4-methylpiperidin-1-yl)anilino]propanamide?
The InChIKey is MVAIBKXAZYUAQM-SFHVURJKSA-N. The full InChI is InChI=1S/C23H32N4O3S/c1-17-12-14-27(15-13-17)21-10-8-19(9-11-21)24-18(2)23(28)25-20-6-5-7-22(16-20)31(29,30)26(3)4/h5-11,16-18,24H,12-15H2,1-4H3,(H,25,28)/t18-/m0/s1.
What are the key properties of (2S)-N-[3-(dimethylsulfamoyl)phenyl]-2-[4-(4-methylpiperidin-1-yl)anilino]propanamide?
(2S)-N-[3-(dimethylsulfamoyl)phenyl]-2-[4-(4-methylpiperidin-1-yl)anilino]propanamide has a molecular weight of 444.60 g/mol, XLogP of 3.61, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[3-(dimethylsulfamoyl)phenyl]-2-[4-(4-methylpiperidin-1-yl)anilino]propanamide is sourced from PubChem (CID 25352078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).