(2R)-2-(3,4-dichloro-N-methylsulfonylanilino)-N-(4-morpholin-4-ylphenyl)propanamide

C20H23Cl2N3O4S — CID 100523475

IUPAC(2R)-2-(3,4-dichloro-N-methylsulfonylanilino)-N-(4-morpholin-4-ylphenyl)propanamide
SMILESC[C@H](C(=O)Nc1ccc(N2CCOCC2)cc1)N(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O
InChIInChI=1S/C20H23Cl2N3O4S/c1-14(25(30(2,27)28)17-7-8-18(21)19(22)13-17)20(26)23-15-3-5-16(6-4-15)24-9-11-29-12-10-24/h3-8,13-14H,9-12H2,1-2H3,(H,23,26)/t14-/m1/s1
InChIKeyCNUIBACVTKWKHQ-CQSZACIVSA-N
MW472.39 g/mol
LogP3.62
Rot. Bonds6

About (2R)-2-(3,4-dichloro-N-methylsulfonylanilino)-N-(4-morpholin-4-ylphenyl)propanamide

(2R)-2-(3,4-dichloro-N-methylsulfonylanilino)-N-(4-morpholin-4-ylphenyl)propanamide (PubChem CID 100523475) has the molecular formula C20H23Cl2N3O4S and a molecular weight of 472.39 g/mol. Its IUPAC name is (2R)-2-(3,4-dichloro-N-methylsulfonylanilino)-N-(4-morpholin-4-ylphenyl)propanamide.

Molecular Properties

Compound Name(2R)-2-(3,4-dichloro-N-methylsulfonylanilino)-N-(4-morpholin-4-ylphenyl)propanamide
PubChem CID100523475
Molecular FormulaC20H23Cl2N3O4S
Molecular Weight472.39 g/mol
Exact Mass471.08
IUPAC Name(2R)-2-(3,4-dichloro-N-methylsulfonylanilino)-N-(4-morpholin-4-ylphenyl)propanamide
SMILESC[C@H](C(=O)Nc1ccc(N2CCOCC2)cc1)N(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O
InChIInChI=1S/C20H23Cl2N3O4S/c1-14(25(30(2,27)28)17-7-8-18(21)19(22)13-17)20(26)23-15-3-5-16(6-4-15)24-9-11-29-12-10-24/h3-8,13-14H,9-12H2,1-2H3,(H,23,26)/t14-/m1/s1
InChIKeyCNUIBACVTKWKHQ-CQSZACIVSA-N
XLogP3.62
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.39
LogP ≤ 53.62
H-Bond Donors ≤ 51
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

2-(3,4-dichloro-N-methylsulfonylanilino)-N-(4-pyrrolidin-1-ylphenyl)propanamide
CID 133166758
2-(3,4-dichloro-N-methylsulfonylanilino)-N-(4-piperidin-1-ylphenyl)propanamide
CID 133166888
(2S)-2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-(4-morpholin-4-ylphenyl)propanamide
CID 100520764
N-(4-chlorophenyl)-2-(3,4-dichloro-N-methylsulfonylanilino)propanamide
CID 132666721
(2S)-2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-(4-morpholin-4-ylphenyl)propanamide
CID 100520391
(2S)-2-(2,5-dimethyl-N-methylsulfonylanilino)-N-(4-morpholin-4-ylphenyl)propanamide
CID 100520380
(2S)-2-(2,5-dichloro-N-methylsulfonylanilino)-N-(4-pyrrolidin-1-ylphenyl)propanamide
CID 100503371
(2S)-2-(3,5-dimethyl-N-methylsulfonylanilino)-N-(4-pyrrolidin-1-ylphenyl)propanamide
CID 100502761
2-(4-methyl-N-methylsulfonylanilino)-N-(4-piperidin-1-ylphenyl)propanamide
CID 133166804
2-(3,4-dichloro-N-methylsulfonylanilino)-N-(3,4-dimethoxyphenyl)propanamide
CID 132674080
(2R)-2-(3,5-dimethyl-N-methylsulfonylanilino)-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide
CID 99971315
(2R)-2-(4-fluoro-N-methylsulfonylanilino)-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide
CID 99130813

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(3,4-dichloro-N-methylsulfonylanilino)-N-(4-morpholin-4-ylphenyl)propanamide?
The IUPAC name of (2R)-2-(3,4-dichloro-N-methylsulfonylanilino)-N-(4-morpholin-4-ylphenyl)propanamide (CID 100523475) is (2R)-2-(3,4-dichloro-N-methylsulfonylanilino)-N-(4-morpholin-4-ylphenyl)propanamide.
What is the SMILES notation for (2R)-2-(3,4-dichloro-N-methylsulfonylanilino)-N-(4-morpholin-4-ylphenyl)propanamide?
The canonical SMILES for (2R)-2-(3,4-dichloro-N-methylsulfonylanilino)-N-(4-morpholin-4-ylphenyl)propanamide is C[C@H](C(=O)Nc1ccc(N2CCOCC2)cc1)N(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O.
What is the InChIKey of (2R)-2-(3,4-dichloro-N-methylsulfonylanilino)-N-(4-morpholin-4-ylphenyl)propanamide?
The InChIKey is CNUIBACVTKWKHQ-CQSZACIVSA-N. The full InChI is InChI=1S/C20H23Cl2N3O4S/c1-14(25(30(2,27)28)17-7-8-18(21)19(22)13-17)20(26)23-15-3-5-16(6-4-15)24-9-11-29-12-10-24/h3-8,13-14H,9-12H2,1-2H3,(H,23,26)/t14-/m1/s1.
What are the key properties of (2R)-2-(3,4-dichloro-N-methylsulfonylanilino)-N-(4-morpholin-4-ylphenyl)propanamide?
(2R)-2-(3,4-dichloro-N-methylsulfonylanilino)-N-(4-morpholin-4-ylphenyl)propanamide has a molecular weight of 472.39 g/mol, XLogP of 3.62, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(3,4-dichloro-N-methylsulfonylanilino)-N-(4-morpholin-4-ylphenyl)propanamide is sourced from PubChem (CID 100523475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).