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

C24H32ClN3O5S — CID 132681528

IUPAC2-[[2-(3-chloro-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylbutanamide
SMILESCCCNC(=O)C(CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O
InChIInChI=1S/C24H32ClN3O5S/c1-5-14-26-24(30)22(6-2)27(16-18-10-12-21(33-3)13-11-18)23(29)17-28(34(4,31)32)20-9-7-8-19(25)15-20/h7-13,15,22H,5-6,14,16-17H2,1-4H3,(H,26,30)
InChIKeyCJGWFCOBLBLUPT-UHFFFAOYSA-N
MW510.06 g/mol
LogP3.45
Rot. Bonds12

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

2-[[2-(3-chloro-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylbutanamide (PubChem CID 132681528) has the molecular formula C24H32ClN3O5S and a molecular weight of 510.06 g/mol. Its IUPAC name is 2-[[2-(3-chloro-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylbutanamide.

Molecular Properties

Compound Name2-[[2-(3-chloro-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylbutanamide
PubChem CID132681528
Molecular FormulaC24H32ClN3O5S
Molecular Weight510.06 g/mol
Exact Mass509.18
IUPAC Name2-[[2-(3-chloro-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylbutanamide
SMILESCCCNC(=O)C(CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O
InChIInChI=1S/C24H32ClN3O5S/c1-5-14-26-24(30)22(6-2)27(16-18-10-12-21(33-3)13-11-18)23(29)17-28(34(4,31)32)20-9-7-8-19(25)15-20/h7-13,15,22H,5-6,14,16-17H2,1-4H3,(H,26,30)
InChIKeyCJGWFCOBLBLUPT-UHFFFAOYSA-N
XLogP3.45
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.06
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[[2-(3-chloro-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylbutanamide
CID 100606762
2-[[2-(3-methoxy-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylbutanamide
CID 132680724
(2R)-2-[[2-(3-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-N-propylbutanamide
CID 100574270
(2S)-2-[[2-(3-chloro-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-propylbutanamide
CID 100579314
2-[[2-(3-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-propylbutanamide
CID 132694001
N-ethyl-2-[[2-(3-methoxy-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]butanamide
CID 132678662
(2R)-2-[(4-methoxyphenyl)methyl-[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]-N-propylbutanamide
CID 100619047
(2R)-2-[[2-(3-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylbutanamide
CID 100608256
2-[[2-(3-chloro-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-propylbutanamide
CID 132679025
2-[[2-(3-chloro-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 132728400
2-[(2,4-dichlorophenyl)methyl-[2-(3-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-propylbutanamide
CID 132687165
2-[[2-(4-methoxy-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylbutanamide
CID 132680731

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3-chloro-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylbutanamide?
The IUPAC name of 2-[[2-(3-chloro-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylbutanamide (CID 132681528) is 2-[[2-(3-chloro-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylbutanamide.
What is the SMILES notation for 2-[[2-(3-chloro-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylbutanamide?
The canonical SMILES for 2-[[2-(3-chloro-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylbutanamide is CCCNC(=O)C(CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O.
What is the InChIKey of 2-[[2-(3-chloro-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylbutanamide?
The InChIKey is CJGWFCOBLBLUPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32ClN3O5S/c1-5-14-26-24(30)22(6-2)27(16-18-10-12-21(33-3)13-11-18)23(29)17-28(34(4,31)32)20-9-7-8-19(25)15-20/h7-13,15,22H,5-6,14,16-17H2,1-4H3,(H,26,30).
What are the key properties of 2-[[2-(3-chloro-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylbutanamide?
2-[[2-(3-chloro-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylbutanamide has a molecular weight of 510.06 g/mol, XLogP of 3.45, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3-chloro-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylbutanamide is sourced from PubChem (CID 132681528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).