(2R)-N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(3,4-dimethyl-N-methylsulfonylanilino)propanamide

C24H33N3O5S2 — CID 2238738

IUPAC(2R)-N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(3,4-dimethyl-N-methylsulfonylanilino)propanamide
SMILESCc1ccc(N([C@H](C)C(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)S(C)(=O)=O)cc1C
InChIInChI=1S/C24H33N3O5S2/c1-18-9-12-22(17-19(18)2)27(33(4,29)30)20(3)24(28)25-21-10-13-23(14-11-21)34(31,32)26-15-7-5-6-8-16-26/h9-14,17,20H,5-8,15-16H2,1-4H3,(H,25,28)/t20-/m1/s1
InChIKeyMTKFKCITVZRSJF-HXUWFJFHSA-N
MW507.68 g/mol
LogP3.66
Rot. Bonds7

About (2R)-N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(3,4-dimethyl-N-methylsulfonylanilino)propanamide

(2R)-N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(3,4-dimethyl-N-methylsulfonylanilino)propanamide (PubChem CID 2238738) has the molecular formula C24H33N3O5S2 and a molecular weight of 507.68 g/mol. Its IUPAC name is (2R)-N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(3,4-dimethyl-N-methylsulfonylanilino)propanamide.

Molecular Properties

Compound Name(2R)-N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(3,4-dimethyl-N-methylsulfonylanilino)propanamide
PubChem CID2238738
Molecular FormulaC24H33N3O5S2
Molecular Weight507.68 g/mol
Exact Mass507.19
IUPAC Name(2R)-N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(3,4-dimethyl-N-methylsulfonylanilino)propanamide
SMILESCc1ccc(N([C@H](C)C(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)S(C)(=O)=O)cc1C
InChIInChI=1S/C24H33N3O5S2/c1-18-9-12-22(17-19(18)2)27(33(4,29)30)20(3)24(28)25-21-10-13-23(14-11-21)34(31,32)26-15-7-5-6-8-16-26/h9-14,17,20H,5-8,15-16H2,1-4H3,(H,25,28)/t20-/m1/s1
InChIKeyMTKFKCITVZRSJF-HXUWFJFHSA-N
XLogP3.66
TPSA103.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.68
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-(4-piperidin-1-ylsulfonylphenyl)propanamide
CID 2234510
(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 (2R)-N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(3,4-dimethyl-N-methylsulfonylanilino)propanamide?
The IUPAC name of (2R)-N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(3,4-dimethyl-N-methylsulfonylanilino)propanamide (CID 2238738) is (2R)-N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(3,4-dimethyl-N-methylsulfonylanilino)propanamide.
What is the SMILES notation for (2R)-N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(3,4-dimethyl-N-methylsulfonylanilino)propanamide?
The canonical SMILES for (2R)-N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(3,4-dimethyl-N-methylsulfonylanilino)propanamide is Cc1ccc(N([C@H](C)C(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)S(C)(=O)=O)cc1C.
What is the InChIKey of (2R)-N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(3,4-dimethyl-N-methylsulfonylanilino)propanamide?
The InChIKey is MTKFKCITVZRSJF-HXUWFJFHSA-N. The full InChI is InChI=1S/C24H33N3O5S2/c1-18-9-12-22(17-19(18)2)27(33(4,29)30)20(3)24(28)25-21-10-13-23(14-11-21)34(31,32)26-15-7-5-6-8-16-26/h9-14,17,20H,5-8,15-16H2,1-4H3,(H,25,28)/t20-/m1/s1.
What are the key properties of (2R)-N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(3,4-dimethyl-N-methylsulfonylanilino)propanamide?
(2R)-N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(3,4-dimethyl-N-methylsulfonylanilino)propanamide has a molecular weight of 507.68 g/mol, XLogP of 3.66, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(3,4-dimethyl-N-methylsulfonylanilino)propanamide is sourced from PubChem (CID 2238738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).