(2S)-2-[[2-(2,4-dichloro-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylbutanamide

C24H31Cl2N3O5S — CID 100608506

IUPAC(2S)-2-[[2-(2,4-dichloro-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylbutanamide
SMILESCCCNC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(Cl)cc1Cl)S(C)(=O)=O
InChIInChI=1S/C24H31Cl2N3O5S/c1-5-12-27-24(31)21(6-2)28(15-17-8-7-9-19(13-17)34-3)23(30)16-29(35(4,32)33)22-11-10-18(25)14-20(22)26/h7-11,13-14,21H,5-6,12,15-16H2,1-4H3,(H,27,31)/t21-/m0/s1
InChIKeyAHKUOTRDVMLSHR-NRFANRHFSA-N
MW544.50 g/mol
LogP4.10
Rot. Bonds12

About (2S)-2-[[2-(2,4-dichloro-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylbutanamide

(2S)-2-[[2-(2,4-dichloro-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylbutanamide (PubChem CID 100608506) has the molecular formula C24H31Cl2N3O5S and a molecular weight of 544.50 g/mol. Its IUPAC name is (2S)-2-[[2-(2,4-dichloro-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylbutanamide.

Molecular Properties

Compound Name(2S)-2-[[2-(2,4-dichloro-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylbutanamide
PubChem CID100608506
Molecular FormulaC24H31Cl2N3O5S
Molecular Weight544.50 g/mol
Exact Mass543.14
IUPAC Name(2S)-2-[[2-(2,4-dichloro-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylbutanamide
SMILESCCCNC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(Cl)cc1Cl)S(C)(=O)=O
InChIInChI=1S/C24H31Cl2N3O5S/c1-5-12-27-24(31)21(6-2)28(15-17-8-7-9-19(13-17)34-3)23(30)16-29(35(4,32)33)22-11-10-18(25)14-20(22)26/h7-11,13-14,21H,5-6,12,15-16H2,1-4H3,(H,27,31)/t21-/m0/s1
InChIKeyAHKUOTRDVMLSHR-NRFANRHFSA-N
XLogP4.10
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.50
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[2-(2,4-dichloro-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenyl-N-propylpropanamide
CID 133201081
(2S)-N-[(2R)-butan-2-yl]-2-[[2-(2,4-dichloro-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]butanamide
CID 125096857
(2S)-2-[[2-(3-chloro-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylbutanamide
CID 100606762
2-[[2-(3-chloro-4-fluoro-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylbutanamide
CID 132684169
(2S)-2-[[2-(2-fluoro-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylbutanamide
CID 100607068
2-[[2-(4-chloro-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-ethylbutanamide
CID 132679438
(2S)-2-[[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylbutanamide
CID 100606974
2-[[2-(2,4-dichloro-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-ethylbutanamide
CID 132684720
2-[[2-(4-methoxy-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylbutanamide
CID 132680731
2-[(2,4-dichlorophenyl)methyl-[2-(3-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-propylbutanamide
CID 132687165
(2R)-2-[[2-(4-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylpropanamide
CID 100519109
2-[(3-methoxyphenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylbutanamide
CID 132745262

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(2,4-dichloro-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylbutanamide?
The IUPAC name of (2S)-2-[[2-(2,4-dichloro-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylbutanamide (CID 100608506) is (2S)-2-[[2-(2,4-dichloro-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylbutanamide.
What is the SMILES notation for (2S)-2-[[2-(2,4-dichloro-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylbutanamide?
The canonical SMILES for (2S)-2-[[2-(2,4-dichloro-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylbutanamide is CCCNC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(Cl)cc1Cl)S(C)(=O)=O.
What is the InChIKey of (2S)-2-[[2-(2,4-dichloro-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylbutanamide?
The InChIKey is AHKUOTRDVMLSHR-NRFANRHFSA-N. The full InChI is InChI=1S/C24H31Cl2N3O5S/c1-5-12-27-24(31)21(6-2)28(15-17-8-7-9-19(13-17)34-3)23(30)16-29(35(4,32)33)22-11-10-18(25)14-20(22)26/h7-11,13-14,21H,5-6,12,15-16H2,1-4H3,(H,27,31)/t21-/m0/s1.
What are the key properties of (2S)-2-[[2-(2,4-dichloro-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylbutanamide?
(2S)-2-[[2-(2,4-dichloro-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylbutanamide has a molecular weight of 544.50 g/mol, XLogP of 4.10, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(2,4-dichloro-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylbutanamide is sourced from PubChem (CID 100608506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).