2-[[2-(4-chloro-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-ethylbutanamide

C23H30ClN3O5S — CID 132679438

IUPAC2-[[2-(4-chloro-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-ethylbutanamide
SMILESCCNC(=O)C(CC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O
InChIInChI=1S/C23H30ClN3O5S/c1-5-21(23(29)25-6-2)26(15-17-8-7-9-20(14-17)32-3)22(28)16-27(33(4,30)31)19-12-10-18(24)11-13-19/h7-14,21H,5-6,15-16H2,1-4H3,(H,25,29)
InChIKeyQQCDBUVYICZHQK-UHFFFAOYSA-N
MW496.03 g/mol
LogP3.06
Rot. Bonds11

About 2-[[2-(4-chloro-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-ethylbutanamide

2-[[2-(4-chloro-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-ethylbutanamide (PubChem CID 132679438) has the molecular formula C23H30ClN3O5S and a molecular weight of 496.03 g/mol. Its IUPAC name is 2-[[2-(4-chloro-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-ethylbutanamide.

Molecular Properties

Compound Name2-[[2-(4-chloro-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-ethylbutanamide
PubChem CID132679438
Molecular FormulaC23H30ClN3O5S
Molecular Weight496.03 g/mol
Exact Mass495.16
IUPAC Name2-[[2-(4-chloro-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-ethylbutanamide
SMILESCCNC(=O)C(CC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O
InChIInChI=1S/C23H30ClN3O5S/c1-5-21(23(29)25-6-2)26(15-17-8-7-9-20(14-17)32-3)22(28)16-27(33(4,30)31)19-12-10-18(24)11-13-19/h7-14,21H,5-6,15-16H2,1-4H3,(H,25,29)
InChIKeyQQCDBUVYICZHQK-UHFFFAOYSA-N
XLogP3.06
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.03
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-ethylbutanamide
CID 132693838
2-[[2-(4-methoxy-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylbutanamide
CID 132680731
2-[[2-(3-chloro-4-fluoro-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylbutanamide
CID 132684169
(2S)-2-[[2-(3-chloro-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylbutanamide
CID 100606762
(2S)-2-[[2-(2,4-dichloro-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylbutanamide
CID 100608506
(2R)-2-[[2-(4-chloro-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 125068089
(2R)-2-[(3-methoxyphenyl)methyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]-N-propylbutanamide
CID 100607318
2-[(3-methoxyphenyl)methyl-[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]-N-methylbutanamide
CID 132676208
2-[(4-chlorophenyl)methyl-[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-N-ethylbutanamide
CID 132684016
N-ethyl-2-[[2-(3-methoxy-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]butanamide
CID 132678662
2-[[2-(3,4-dichloro-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-methylbutanamide
CID 132682452
N-ethyl-2-[(3-methoxyphenyl)methyl-[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 132624858

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-chloro-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-ethylbutanamide?
The IUPAC name of 2-[[2-(4-chloro-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-ethylbutanamide (CID 132679438) is 2-[[2-(4-chloro-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-ethylbutanamide.
What is the SMILES notation for 2-[[2-(4-chloro-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-ethylbutanamide?
The canonical SMILES for 2-[[2-(4-chloro-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-ethylbutanamide is CCNC(=O)C(CC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O.
What is the InChIKey of 2-[[2-(4-chloro-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-ethylbutanamide?
The InChIKey is QQCDBUVYICZHQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30ClN3O5S/c1-5-21(23(29)25-6-2)26(15-17-8-7-9-20(14-17)32-3)22(28)16-27(33(4,30)31)19-12-10-18(24)11-13-19/h7-14,21H,5-6,15-16H2,1-4H3,(H,25,29).
What are the key properties of 2-[[2-(4-chloro-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-ethylbutanamide?
2-[[2-(4-chloro-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-ethylbutanamide has a molecular weight of 496.03 g/mol, XLogP of 3.06, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-chloro-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-ethylbutanamide is sourced from PubChem (CID 132679438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).