N-[(2,4-dichlorophenyl)methyl]-4-(4-ethoxy-N-methylsulfonylanilino)-N-[(2S)-1-oxo-1-(propylamino)propan-2-yl]butanamide

C26H35Cl2N3O5S — CID 100502523

IUPACN-[(2,4-dichlorophenyl)methyl]-4-(4-ethoxy-N-methylsulfonylanilino)-N-[(2S)-1-oxo-1-(propylamino)propan-2-yl]butanamide
SMILESCCCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCCN(c1ccc(OCC)cc1)S(C)(=O)=O
InChIInChI=1S/C26H35Cl2N3O5S/c1-5-15-29-26(33)19(3)30(18-20-9-10-21(27)17-24(20)28)25(32)8-7-16-31(37(4,34)35)22-11-13-23(14-12-22)36-6-2/h9-14,17,19H,5-8,15-16,18H2,1-4H3,(H,29,33)/t19-/m0/s1
InChIKeyRPZQKUJYIWWYMO-IBGZPJMESA-N
MW572.56 g/mol
LogP4.88
Rot. Bonds14

About N-[(2,4-dichlorophenyl)methyl]-4-(4-ethoxy-N-methylsulfonylanilino)-N-[(2S)-1-oxo-1-(propylamino)propan-2-yl]butanamide

N-[(2,4-dichlorophenyl)methyl]-4-(4-ethoxy-N-methylsulfonylanilino)-N-[(2S)-1-oxo-1-(propylamino)propan-2-yl]butanamide (PubChem CID 100502523) has the molecular formula C26H35Cl2N3O5S and a molecular weight of 572.56 g/mol. Its IUPAC name is N-[(2,4-dichlorophenyl)methyl]-4-(4-ethoxy-N-methylsulfonylanilino)-N-[(2S)-1-oxo-1-(propylamino)propan-2-yl]butanamide.

Molecular Properties

Compound NameN-[(2,4-dichlorophenyl)methyl]-4-(4-ethoxy-N-methylsulfonylanilino)-N-[(2S)-1-oxo-1-(propylamino)propan-2-yl]butanamide
PubChem CID100502523
Molecular FormulaC26H35Cl2N3O5S
Molecular Weight572.56 g/mol
Exact Mass571.17
IUPAC NameN-[(2,4-dichlorophenyl)methyl]-4-(4-ethoxy-N-methylsulfonylanilino)-N-[(2S)-1-oxo-1-(propylamino)propan-2-yl]butanamide
SMILESCCCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCCN(c1ccc(OCC)cc1)S(C)(=O)=O
InChIInChI=1S/C26H35Cl2N3O5S/c1-5-15-29-26(33)19(3)30(18-20-9-10-21(27)17-24(20)28)25(32)8-7-16-31(37(4,34)35)22-11-13-23(14-12-22)36-6-2/h9-14,17,19H,5-8,15-16,18H2,1-4H3,(H,29,33)/t19-/m0/s1
InChIKeyRPZQKUJYIWWYMO-IBGZPJMESA-N
XLogP4.88
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.56
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2,4-dichlorophenyl)methyl]-4-(4-ethoxy-N-methylsulfonylanilino)-N-[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide
CID 125073207
N-butyl-2-[(2,4-dichlorophenyl)methyl-[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]amino]propanamide
CID 132740635
4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(2,4-dichlorophenyl)methyl]-N-[(2S)-1-oxo-1-(propylamino)propan-2-yl]butanamide
CID 100500899
N-cyclopentyl-2-[(2,4-dichlorophenyl)methyl-[4-(4-ethoxy-N-methylsulfonylanilino)butanoyl]amino]butanamide
CID 132637900
(2R)-N-cyclopentyl-2-[(2,4-dichlorophenyl)methyl-[4-(4-ethoxy-N-methylsulfonylanilino)butanoyl]amino]butanamide
CID 125054619
N-[(2,4-dichlorophenyl)methyl]-4-(4-methoxy-N-methylsulfonylanilino)-N-[1-(methylamino)-1-oxopropan-2-yl]butanamide
CID 132684803
N-[(2,4-dichlorophenyl)methyl]-N-[1-(ethylamino)-1-oxopropan-2-yl]-4-(4-ethyl-N-methylsulfonylanilino)butanamide
CID 132686900
N-[(2,4-dichlorophenyl)methyl]-4-(2-methoxy-N-methylsulfonylanilino)-N-[(2S)-1-oxo-1-(propylamino)propan-2-yl]butanamide
CID 100502442
N-[(2,4-dichlorophenyl)methyl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[(2S)-1-oxo-1-(propylamino)propan-2-yl]butanamide
CID 100502543
N-[(4-bromophenyl)methyl]-4-(4-ethoxy-N-methylsulfonylanilino)-N-[1-oxo-1-(propylamino)propan-2-yl]butanamide
CID 132632386
4-(4-ethoxy-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]-N-[1-oxo-1-(propylamino)propan-2-yl]butanamide
CID 132682654
2-[(2,4-dichlorophenyl)methyl-[2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propylpropanamide
CID 132696975

Frequently Asked Questions

What is the IUPAC name of N-[(2,4-dichlorophenyl)methyl]-4-(4-ethoxy-N-methylsulfonylanilino)-N-[(2S)-1-oxo-1-(propylamino)propan-2-yl]butanamide?
The IUPAC name of N-[(2,4-dichlorophenyl)methyl]-4-(4-ethoxy-N-methylsulfonylanilino)-N-[(2S)-1-oxo-1-(propylamino)propan-2-yl]butanamide (CID 100502523) is N-[(2,4-dichlorophenyl)methyl]-4-(4-ethoxy-N-methylsulfonylanilino)-N-[(2S)-1-oxo-1-(propylamino)propan-2-yl]butanamide.
What is the SMILES notation for N-[(2,4-dichlorophenyl)methyl]-4-(4-ethoxy-N-methylsulfonylanilino)-N-[(2S)-1-oxo-1-(propylamino)propan-2-yl]butanamide?
The canonical SMILES for N-[(2,4-dichlorophenyl)methyl]-4-(4-ethoxy-N-methylsulfonylanilino)-N-[(2S)-1-oxo-1-(propylamino)propan-2-yl]butanamide is CCCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCCN(c1ccc(OCC)cc1)S(C)(=O)=O.
What is the InChIKey of N-[(2,4-dichlorophenyl)methyl]-4-(4-ethoxy-N-methylsulfonylanilino)-N-[(2S)-1-oxo-1-(propylamino)propan-2-yl]butanamide?
The InChIKey is RPZQKUJYIWWYMO-IBGZPJMESA-N. The full InChI is InChI=1S/C26H35Cl2N3O5S/c1-5-15-29-26(33)19(3)30(18-20-9-10-21(27)17-24(20)28)25(32)8-7-16-31(37(4,34)35)22-11-13-23(14-12-22)36-6-2/h9-14,17,19H,5-8,15-16,18H2,1-4H3,(H,29,33)/t19-/m0/s1.
What are the key properties of N-[(2,4-dichlorophenyl)methyl]-4-(4-ethoxy-N-methylsulfonylanilino)-N-[(2S)-1-oxo-1-(propylamino)propan-2-yl]butanamide?
N-[(2,4-dichlorophenyl)methyl]-4-(4-ethoxy-N-methylsulfonylanilino)-N-[(2S)-1-oxo-1-(propylamino)propan-2-yl]butanamide has a molecular weight of 572.56 g/mol, XLogP of 4.88, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4-dichlorophenyl)methyl]-4-(4-ethoxy-N-methylsulfonylanilino)-N-[(2S)-1-oxo-1-(propylamino)propan-2-yl]butanamide is sourced from PubChem (CID 100502523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).