(2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-(4-piperidin-1-ylsulfonylphenyl)propanamide

C23H31N3O5S2 — CID 2234510

IUPAC(2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-(4-piperidin-1-ylsulfonylphenyl)propanamide
SMILESCc1ccc(N([C@@H](C)C(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)S(C)(=O)=O)cc1C
InChIInChI=1S/C23H31N3O5S2/c1-17-8-11-21(16-18(17)2)26(32(4,28)29)19(3)23(27)24-20-9-12-22(13-10-20)33(30,31)25-14-6-5-7-15-25/h8-13,16,19H,5-7,14-15H2,1-4H3,(H,24,27)/t19-/m0/s1
InChIKeyZZEJQSDCNSVQEY-IBGZPJMESA-N
MW493.65 g/mol
LogP3.27
Rot. Bonds7

About (2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-(4-piperidin-1-ylsulfonylphenyl)propanamide

(2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-(4-piperidin-1-ylsulfonylphenyl)propanamide (PubChem CID 2234510) has the molecular formula C23H31N3O5S2 and a molecular weight of 493.65 g/mol. Its IUPAC name is (2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-(4-piperidin-1-ylsulfonylphenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-(4-piperidin-1-ylsulfonylphenyl)propanamide
PubChem CID2234510
Molecular FormulaC23H31N3O5S2
Molecular Weight493.65 g/mol
Exact Mass493.17
IUPAC Name(2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-(4-piperidin-1-ylsulfonylphenyl)propanamide
SMILESCc1ccc(N([C@@H](C)C(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)S(C)(=O)=O)cc1C
InChIInChI=1S/C23H31N3O5S2/c1-17-8-11-21(16-18(17)2)26(32(4,28)29)19(3)23(27)24-20-9-12-22(13-10-20)33(30,31)25-14-6-5-7-15-25/h8-13,16,19H,5-7,14-15H2,1-4H3,(H,24,27)/t19-/m0/s1
InChIKeyZZEJQSDCNSVQEY-IBGZPJMESA-N
XLogP3.27
TPSA103.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.65
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(3,4-dimethyl-N-methylsulfonylanilino)propanamide
CID 2238738
(2R)-2-(4-chloro-N-methylsulfonylanilino)-N-(4-piperidin-1-ylsulfonylphenyl)propanamide
CID 2227899
(2R)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-(4-methylphenyl)propanamide
CID 126388586
(2S)-2-(4-ethoxy-N-methylsulfonylanilino)-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 126325887
(2R)-N-[4-[(2-chlorophenyl)sulfamoyl]phenyl]-2-(3,4-dimethyl-N-methylsulfonylanilino)propanamide
CID 124552410
(2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[4-(phenylsulfamoyl)phenyl]propanamide
CID 126415254
(2S)-N-(4-chlorophenyl)-2-(3,4-dimethyl-N-methylsulfonylanilino)propanamide
CID 1294176
N-[4-[(4-chlorophenyl)sulfamoyl]phenyl]-2-(3,4-dimethyl-N-methylsulfonylanilino)propanamide
CID 5175766
(2R)-N-[4-[(3,5-dichlorophenyl)sulfamoyl]phenyl]-2-(3,4-dimethyl-N-methylsulfonylanilino)propanamide
CID 124551344
2-(3,4-dimethyl-N-methylsulfonylanilino)-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 1007877
(2R)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-methylpropanamide
CID 961865
N-(3,5-dichlorophenyl)-2-(3,4-dimethyl-N-methylsulfonylanilino)propanamide
CID 2964493

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-(4-piperidin-1-ylsulfonylphenyl)propanamide?
The IUPAC name of (2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-(4-piperidin-1-ylsulfonylphenyl)propanamide (CID 2234510) is (2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-(4-piperidin-1-ylsulfonylphenyl)propanamide.
What is the SMILES notation for (2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-(4-piperidin-1-ylsulfonylphenyl)propanamide?
The canonical SMILES for (2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-(4-piperidin-1-ylsulfonylphenyl)propanamide is Cc1ccc(N([C@@H](C)C(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)S(C)(=O)=O)cc1C.
What is the InChIKey of (2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-(4-piperidin-1-ylsulfonylphenyl)propanamide?
The InChIKey is ZZEJQSDCNSVQEY-IBGZPJMESA-N. The full InChI is InChI=1S/C23H31N3O5S2/c1-17-8-11-21(16-18(17)2)26(32(4,28)29)19(3)23(27)24-20-9-12-22(13-10-20)33(30,31)25-14-6-5-7-15-25/h8-13,16,19H,5-7,14-15H2,1-4H3,(H,24,27)/t19-/m0/s1.
What are the key properties of (2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-(4-piperidin-1-ylsulfonylphenyl)propanamide?
(2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-(4-piperidin-1-ylsulfonylphenyl)propanamide has a molecular weight of 493.65 g/mol, XLogP of 3.27, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-(4-piperidin-1-ylsulfonylphenyl)propanamide is sourced from PubChem (CID 2234510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).