(2S)-N-(4-chlorophenyl)-2-(3,4-dimethyl-N-methylsulfonylanilino)propanamide

C18H21ClN2O3S — CID 1294176

IUPAC(2S)-N-(4-chlorophenyl)-2-(3,4-dimethyl-N-methylsulfonylanilino)propanamide
SMILESCc1ccc(N([C@@H](C)C(=O)Nc2ccc(Cl)cc2)S(C)(=O)=O)cc1C
InChIInChI=1S/C18H21ClN2O3S/c1-12-5-10-17(11-13(12)2)21(25(4,23)24)14(3)18(22)20-16-8-6-15(19)7-9-16/h5-11,14H,1-4H3,(H,20,22)/t14-/m0/s1
InChIKeyITYKGHFWEAYVNA-AWEZNQCLSA-N
MW380.90 g/mol
LogP3.75
Rot. Bonds5

About (2S)-N-(4-chlorophenyl)-2-(3,4-dimethyl-N-methylsulfonylanilino)propanamide

(2S)-N-(4-chlorophenyl)-2-(3,4-dimethyl-N-methylsulfonylanilino)propanamide (PubChem CID 1294176) has the molecular formula C18H21ClN2O3S and a molecular weight of 380.90 g/mol. Its IUPAC name is (2S)-N-(4-chlorophenyl)-2-(3,4-dimethyl-N-methylsulfonylanilino)propanamide.

Molecular Properties

Compound Name(2S)-N-(4-chlorophenyl)-2-(3,4-dimethyl-N-methylsulfonylanilino)propanamide
PubChem CID1294176
Molecular FormulaC18H21ClN2O3S
Molecular Weight380.90 g/mol
Exact Mass380.10
IUPAC Name(2S)-N-(4-chlorophenyl)-2-(3,4-dimethyl-N-methylsulfonylanilino)propanamide
SMILESCc1ccc(N([C@@H](C)C(=O)Nc2ccc(Cl)cc2)S(C)(=O)=O)cc1C
InChIInChI=1S/C18H21ClN2O3S/c1-12-5-10-17(11-13(12)2)21(25(4,23)24)14(3)18(22)20-16-8-6-15(19)7-9-16/h5-11,14H,1-4H3,(H,20,22)/t14-/m0/s1
InChIKeyITYKGHFWEAYVNA-AWEZNQCLSA-N
XLogP3.75
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.90
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[4-[(4-chlorophenyl)sulfamoyl]phenyl]-2-(3,4-dimethyl-N-methylsulfonylanilino)propanamide
CID 5175766
N-(3,5-dichlorophenyl)-2-(3,4-dimethyl-N-methylsulfonylanilino)propanamide
CID 2964493
(2R)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-(4-methylphenyl)propanamide
CID 126388586
N-(4-chlorophenyl)-2-(3,4-dichloro-N-methylsulfonylanilino)propanamide
CID 132666721
(2R)-N-[4-[(3,5-dichlorophenyl)sulfamoyl]phenyl]-2-(3,4-dimethyl-N-methylsulfonylanilino)propanamide
CID 124551344
(2R)-2-(3,4-difluoro-N-methylsulfonylanilino)-N-(3,4-dimethylphenyl)propanamide
CID 99131961
(2R)-2-(4-chloro-N-methylsulfonylanilino)-N-(4-iodophenyl)propanamide
CID 1289518
(2R)-N-(4-chlorophenyl)-2-(3,5-dimethyl-N-methylsulfonylanilino)propanamide
CID 2223843
N-(3-chloro-4-methylphenyl)-2-(3,4-difluoro-N-methylsulfonylanilino)propanamide
CID 132661875
(2R)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-methylpropanamide
CID 961865
(2R)-N-(3,4-dimethylphenyl)-2-(4-methyl-N-methylsulfonylanilino)propanamide
CID 126386869
(2S)-N-(4-chlorophenyl)-2-(N-methylsulfonylanilino)propanamide
CID 1311402

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(4-chlorophenyl)-2-(3,4-dimethyl-N-methylsulfonylanilino)propanamide?
The IUPAC name of (2S)-N-(4-chlorophenyl)-2-(3,4-dimethyl-N-methylsulfonylanilino)propanamide (CID 1294176) is (2S)-N-(4-chlorophenyl)-2-(3,4-dimethyl-N-methylsulfonylanilino)propanamide.
What is the SMILES notation for (2S)-N-(4-chlorophenyl)-2-(3,4-dimethyl-N-methylsulfonylanilino)propanamide?
The canonical SMILES for (2S)-N-(4-chlorophenyl)-2-(3,4-dimethyl-N-methylsulfonylanilino)propanamide is Cc1ccc(N([C@@H](C)C(=O)Nc2ccc(Cl)cc2)S(C)(=O)=O)cc1C.
What is the InChIKey of (2S)-N-(4-chlorophenyl)-2-(3,4-dimethyl-N-methylsulfonylanilino)propanamide?
The InChIKey is ITYKGHFWEAYVNA-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H21ClN2O3S/c1-12-5-10-17(11-13(12)2)21(25(4,23)24)14(3)18(22)20-16-8-6-15(19)7-9-16/h5-11,14H,1-4H3,(H,20,22)/t14-/m0/s1.
What are the key properties of (2S)-N-(4-chlorophenyl)-2-(3,4-dimethyl-N-methylsulfonylanilino)propanamide?
(2S)-N-(4-chlorophenyl)-2-(3,4-dimethyl-N-methylsulfonylanilino)propanamide has a molecular weight of 380.90 g/mol, XLogP of 3.75, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(4-chlorophenyl)-2-(3,4-dimethyl-N-methylsulfonylanilino)propanamide is sourced from PubChem (CID 1294176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).