(2S)-2-(2,5-dichloro-N-methylsulfonylanilino)-N-[(1S)-1-(4-methoxy-3-methylphenyl)propyl]butanamide

C22H28Cl2N2O4S — CID 125059450

IUPAC(2S)-2-(2,5-dichloro-N-methylsulfonylanilino)-N-[(1S)-1-(4-methoxy-3-methylphenyl)propyl]butanamide
SMILESCC[C@H](NC(=O)[C@H](CC)N(c1cc(Cl)ccc1Cl)S(C)(=O)=O)c1ccc(OC)c(C)c1
InChIInChI=1S/C22H28Cl2N2O4S/c1-6-18(15-8-11-21(30-4)14(3)12-15)25-22(27)19(7-2)26(31(5,28)29)20-13-16(23)9-10-17(20)24/h8-13,18-19H,6-7H2,1-5H3,(H,25,27)/t18-,19-/m0/s1
InChIKeyDBOJQGJRXIFZPU-OALUTQOASA-N
MW487.45 g/mol
LogP5.12
Rot. Bonds9

About (2S)-2-(2,5-dichloro-N-methylsulfonylanilino)-N-[(1S)-1-(4-methoxy-3-methylphenyl)propyl]butanamide

(2S)-2-(2,5-dichloro-N-methylsulfonylanilino)-N-[(1S)-1-(4-methoxy-3-methylphenyl)propyl]butanamide (PubChem CID 125059450) has the molecular formula C22H28Cl2N2O4S and a molecular weight of 487.45 g/mol. Its IUPAC name is (2S)-2-(2,5-dichloro-N-methylsulfonylanilino)-N-[(1S)-1-(4-methoxy-3-methylphenyl)propyl]butanamide.

Molecular Properties

Compound Name(2S)-2-(2,5-dichloro-N-methylsulfonylanilino)-N-[(1S)-1-(4-methoxy-3-methylphenyl)propyl]butanamide
PubChem CID125059450
Molecular FormulaC22H28Cl2N2O4S
Molecular Weight487.45 g/mol
Exact Mass486.11
IUPAC Name(2S)-2-(2,5-dichloro-N-methylsulfonylanilino)-N-[(1S)-1-(4-methoxy-3-methylphenyl)propyl]butanamide
SMILESCC[C@H](NC(=O)[C@H](CC)N(c1cc(Cl)ccc1Cl)S(C)(=O)=O)c1ccc(OC)c(C)c1
InChIInChI=1S/C22H28Cl2N2O4S/c1-6-18(15-8-11-21(30-4)14(3)12-15)25-22(27)19(7-2)26(31(5,28)29)20-13-16(23)9-10-17(20)24/h8-13,18-19H,6-7H2,1-5H3,(H,25,27)/t18-,19-/m0/s1
InChIKeyDBOJQGJRXIFZPU-OALUTQOASA-N
XLogP5.12
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.45
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-(3,5-dichloro-N-methylsulfonylanilino)-N-[(1R)-1-(4-methoxy-3-methylphenyl)propyl]butanamide
CID 125057730
(2S)-N-[(1R)-1-(4-methoxy-3-methylphenyl)propyl]-2-(4-methyl-N-methylsulfonylanilino)butanamide
CID 125048969
(2S)-2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]butanamide
CID 125078744
(2S)-2-(4-fluoro-N-methylsulfonylanilino)-N-[(1R)-1-(4-methoxy-3-methylphenyl)propyl]butanamide
CID 125048937
2-(2,5-dichloro-N-methylsulfonylanilino)-N-(2-methoxy-5-methylphenyl)butanamide
CID 132673391
2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-[1-(2,4,5-trimethylphenyl)ethyl]butanamide
CID 133220295
(2S)-2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-[(1R)-1-(4-fluorophenyl)ethyl]butanamide
CID 125042859
N-[1-(3,4-dimethylphenyl)propyl]-2-(2-fluoro-N-methylsulfonylanilino)butanamide
CID 132666363
2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[1-(4-methoxyphenyl)ethyl]butanamide
CID 132671743
(2R)-2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-[(1R)-1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]butanamide
CID 125087716
(2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(1R)-1-(4-methoxy-3-methylphenyl)propyl]propanamide
CID 125054709
N-[1-(4-methoxy-3-methylphenyl)propyl]-2-(4-methyl-N-methylsulfonylanilino)propanamide
CID 133163771

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2,5-dichloro-N-methylsulfonylanilino)-N-[(1S)-1-(4-methoxy-3-methylphenyl)propyl]butanamide?
The IUPAC name of (2S)-2-(2,5-dichloro-N-methylsulfonylanilino)-N-[(1S)-1-(4-methoxy-3-methylphenyl)propyl]butanamide (CID 125059450) is (2S)-2-(2,5-dichloro-N-methylsulfonylanilino)-N-[(1S)-1-(4-methoxy-3-methylphenyl)propyl]butanamide.
What is the SMILES notation for (2S)-2-(2,5-dichloro-N-methylsulfonylanilino)-N-[(1S)-1-(4-methoxy-3-methylphenyl)propyl]butanamide?
The canonical SMILES for (2S)-2-(2,5-dichloro-N-methylsulfonylanilino)-N-[(1S)-1-(4-methoxy-3-methylphenyl)propyl]butanamide is CC[C@H](NC(=O)[C@H](CC)N(c1cc(Cl)ccc1Cl)S(C)(=O)=O)c1ccc(OC)c(C)c1.
What is the InChIKey of (2S)-2-(2,5-dichloro-N-methylsulfonylanilino)-N-[(1S)-1-(4-methoxy-3-methylphenyl)propyl]butanamide?
The InChIKey is DBOJQGJRXIFZPU-OALUTQOASA-N. The full InChI is InChI=1S/C22H28Cl2N2O4S/c1-6-18(15-8-11-21(30-4)14(3)12-15)25-22(27)19(7-2)26(31(5,28)29)20-13-16(23)9-10-17(20)24/h8-13,18-19H,6-7H2,1-5H3,(H,25,27)/t18-,19-/m0/s1.
What are the key properties of (2S)-2-(2,5-dichloro-N-methylsulfonylanilino)-N-[(1S)-1-(4-methoxy-3-methylphenyl)propyl]butanamide?
(2S)-2-(2,5-dichloro-N-methylsulfonylanilino)-N-[(1S)-1-(4-methoxy-3-methylphenyl)propyl]butanamide has a molecular weight of 487.45 g/mol, XLogP of 5.12, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2,5-dichloro-N-methylsulfonylanilino)-N-[(1S)-1-(4-methoxy-3-methylphenyl)propyl]butanamide is sourced from PubChem (CID 125059450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).