(2S)-2-[3-(azepan-1-ylsulfonyl)-4-methylanilino]-N-(3-cyanophenyl)propanamide

C23H28N4O3S — CID 25392666

IUPAC(2S)-2-[3-(azepan-1-ylsulfonyl)-4-methylanilino]-N-(3-cyanophenyl)propanamide
SMILESCc1ccc(N[C@@H](C)C(=O)Nc2cccc(C#N)c2)cc1S(=O)(=O)N1CCCCCC1
InChIInChI=1S/C23H28N4O3S/c1-17-10-11-21(15-22(17)31(29,30)27-12-5-3-4-6-13-27)25-18(2)23(28)26-20-9-7-8-19(14-20)16-24/h7-11,14-15,18,25H,3-6,12-13H2,1-2H3,(H,26,28)/t18-/m0/s1
InChIKeyFXKYEEPLTNTUFZ-SFHVURJKSA-N
MW440.57 g/mol
LogP3.87
Rot. Bonds6

About (2S)-2-[3-(azepan-1-ylsulfonyl)-4-methylanilino]-N-(3-cyanophenyl)propanamide

(2S)-2-[3-(azepan-1-ylsulfonyl)-4-methylanilino]-N-(3-cyanophenyl)propanamide (PubChem CID 25392666) has the molecular formula C23H28N4O3S and a molecular weight of 440.57 g/mol. Its IUPAC name is (2S)-2-[3-(azepan-1-ylsulfonyl)-4-methylanilino]-N-(3-cyanophenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[3-(azepan-1-ylsulfonyl)-4-methylanilino]-N-(3-cyanophenyl)propanamide
PubChem CID25392666
Molecular FormulaC23H28N4O3S
Molecular Weight440.57 g/mol
Exact Mass440.19
IUPAC Name(2S)-2-[3-(azepan-1-ylsulfonyl)-4-methylanilino]-N-(3-cyanophenyl)propanamide
SMILESCc1ccc(N[C@@H](C)C(=O)Nc2cccc(C#N)c2)cc1S(=O)(=O)N1CCCCCC1
InChIInChI=1S/C23H28N4O3S/c1-17-10-11-21(15-22(17)31(29,30)27-12-5-3-4-6-13-27)25-18(2)23(28)26-20-9-7-8-19(14-20)16-24/h7-11,14-15,18,25H,3-6,12-13H2,1-2H3,(H,26,28)/t18-/m0/s1
InChIKeyFXKYEEPLTNTUFZ-SFHVURJKSA-N
XLogP3.87
TPSA102.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.57
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-(3-chloro-4-methylanilino)-N-(3-cyanophenyl)propanamide
CID 7509535
(2R)-N-(3-cyanophenyl)-2-[3-(diethylsulfamoyl)-4-methylanilino]propanamide
CID 25408581
2-methyl-N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)butanamide
CID 46569060
N-(3-cyanophenyl)-1-(2,5-dimethylphenyl)sulfonylpiperidine-4-carboxamide
CID 100780352
N-(3-bromophenyl)-2-(4-methoxy-3-piperidin-1-ylsulfonylanilino)propanamide
CID 46682881
2-amino-3-methyl-N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)butanamide;hydrochloride
CID 119263670
2-(4-cyanophenoxy)-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)propanamide
CID 16545878
[1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-piperidin-1-ylsulfonylbenzoate
CID 55313766
(2R)-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)-2-[4-(2-oxopyrrolidin-1-yl)anilino]propanamide
CID 41236594
2-(3-fluoroanilino)-N-(4-piperidin-1-ylsulfonylphenyl)propanamide
CID 17446764
(2S)-2-(3,5-dimethylpyrazol-1-yl)-N-(4-methyl-3-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 92627242
N-(3-cyanophenyl)-2-(3-piperidin-1-ylsulfonylanilino)acetamide
CID 9083464

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-(azepan-1-ylsulfonyl)-4-methylanilino]-N-(3-cyanophenyl)propanamide?
The IUPAC name of (2S)-2-[3-(azepan-1-ylsulfonyl)-4-methylanilino]-N-(3-cyanophenyl)propanamide (CID 25392666) is (2S)-2-[3-(azepan-1-ylsulfonyl)-4-methylanilino]-N-(3-cyanophenyl)propanamide.
What is the SMILES notation for (2S)-2-[3-(azepan-1-ylsulfonyl)-4-methylanilino]-N-(3-cyanophenyl)propanamide?
The canonical SMILES for (2S)-2-[3-(azepan-1-ylsulfonyl)-4-methylanilino]-N-(3-cyanophenyl)propanamide is Cc1ccc(N[C@@H](C)C(=O)Nc2cccc(C#N)c2)cc1S(=O)(=O)N1CCCCCC1.
What is the InChIKey of (2S)-2-[3-(azepan-1-ylsulfonyl)-4-methylanilino]-N-(3-cyanophenyl)propanamide?
The InChIKey is FXKYEEPLTNTUFZ-SFHVURJKSA-N. The full InChI is InChI=1S/C23H28N4O3S/c1-17-10-11-21(15-22(17)31(29,30)27-12-5-3-4-6-13-27)25-18(2)23(28)26-20-9-7-8-19(14-20)16-24/h7-11,14-15,18,25H,3-6,12-13H2,1-2H3,(H,26,28)/t18-/m0/s1.
What are the key properties of (2S)-2-[3-(azepan-1-ylsulfonyl)-4-methylanilino]-N-(3-cyanophenyl)propanamide?
(2S)-2-[3-(azepan-1-ylsulfonyl)-4-methylanilino]-N-(3-cyanophenyl)propanamide has a molecular weight of 440.57 g/mol, XLogP of 3.87, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-(azepan-1-ylsulfonyl)-4-methylanilino]-N-(3-cyanophenyl)propanamide is sourced from PubChem (CID 25392666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).