N-[(4-chlorophenyl)methyl]-4-(3-methoxy-N-methylsulfonylanilino)-N-[1-(methylamino)-1-oxopropan-2-yl]butanamide

C23H30ClN3O5S — CID 132679502

IUPACN-[(4-chlorophenyl)methyl]-4-(3-methoxy-N-methylsulfonylanilino)-N-[1-(methylamino)-1-oxopropan-2-yl]butanamide
SMILESCNC(=O)C(C)N(Cc1ccc(Cl)cc1)C(=O)CCCN(c1cccc(OC)c1)S(C)(=O)=O
InChIInChI=1S/C23H30ClN3O5S/c1-17(23(29)25-2)26(16-18-10-12-19(24)13-11-18)22(28)9-6-14-27(33(4,30)31)20-7-5-8-21(15-20)32-3/h5,7-8,10-13,15,17H,6,9,14,16H2,1-4H3,(H,25,29)
InChIKeyMTJXDZMXYFHWCT-UHFFFAOYSA-N
MW496.03 g/mol
LogP3.06
Rot. Bonds11

About N-[(4-chlorophenyl)methyl]-4-(3-methoxy-N-methylsulfonylanilino)-N-[1-(methylamino)-1-oxopropan-2-yl]butanamide

N-[(4-chlorophenyl)methyl]-4-(3-methoxy-N-methylsulfonylanilino)-N-[1-(methylamino)-1-oxopropan-2-yl]butanamide (PubChem CID 132679502) has the molecular formula C23H30ClN3O5S and a molecular weight of 496.03 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-4-(3-methoxy-N-methylsulfonylanilino)-N-[1-(methylamino)-1-oxopropan-2-yl]butanamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-4-(3-methoxy-N-methylsulfonylanilino)-N-[1-(methylamino)-1-oxopropan-2-yl]butanamide
PubChem CID132679502
Molecular FormulaC23H30ClN3O5S
Molecular Weight496.03 g/mol
Exact Mass495.16
IUPAC NameN-[(4-chlorophenyl)methyl]-4-(3-methoxy-N-methylsulfonylanilino)-N-[1-(methylamino)-1-oxopropan-2-yl]butanamide
SMILESCNC(=O)C(C)N(Cc1ccc(Cl)cc1)C(=O)CCCN(c1cccc(OC)c1)S(C)(=O)=O
InChIInChI=1S/C23H30ClN3O5S/c1-17(23(29)25-2)26(16-18-10-12-19(24)13-11-18)22(28)9-6-14-27(33(4,30)31)20-7-5-8-21(15-20)32-3/h5,7-8,10-13,15,17H,6,9,14,16H2,1-4H3,(H,25,29)
InChIKeyMTJXDZMXYFHWCT-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

N-[(4-chlorophenyl)methyl]-4-(3-methoxy-N-methylsulfonylanilino)-N-[1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide
CID 132683746
N-[(2-chlorophenyl)methyl]-4-(3-methoxy-N-methylsulfonylanilino)-N-[1-(methylamino)-1-oxopropan-2-yl]butanamide
CID 132679499
2-[(4-chlorophenyl)methyl-[4-(3-methoxy-N-methylsulfonylanilino)butanoyl]amino]-N-(2-methylpropyl)butanamide
CID 132739013
4-(3-methoxy-N-methylsulfonylanilino)-N-[(4-methoxyphenyl)methyl]-N-[(2R)-1-oxo-1-(propylamino)propan-2-yl]butanamide
CID 100528863
N-[(3-chlorophenyl)methyl]-4-(4-methoxy-N-methylsulfonylanilino)-N-[1-(methylamino)-1-oxopropan-2-yl]butanamide
CID 132618835
4-(3-methoxy-N-methylsulfonylanilino)-N-[1-(methylamino)-1-oxopropan-2-yl]-N-(2-phenylethyl)butanamide
CID 132944091
4-(3-methoxy-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]-N-[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide
CID 125081351
N-[1-(butylamino)-1-oxopropan-2-yl]-4-(3-chloro-N-methylsulfonylanilino)-N-[(4-methoxyphenyl)methyl]butanamide
CID 132735634
N-[(4-chlorophenyl)methyl]-N-[1-(methylamino)-1-oxopropan-2-yl]-4-(4-methyl-N-methylsulfonylanilino)butanamide
CID 132944820
N-[(3,4-dichlorophenyl)methyl]-4-(3-methoxy-N-methylsulfonylanilino)-N-[1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide
CID 132744122
N-[(4-bromophenyl)methyl]-4-(3-methoxy-N-methylsulfonylanilino)-N-[(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide
CID 100736027
N-[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl]-4-(3-methoxy-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]butanamide
CID 125057822

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-4-(3-methoxy-N-methylsulfonylanilino)-N-[1-(methylamino)-1-oxopropan-2-yl]butanamide?
The IUPAC name of N-[(4-chlorophenyl)methyl]-4-(3-methoxy-N-methylsulfonylanilino)-N-[1-(methylamino)-1-oxopropan-2-yl]butanamide (CID 132679502) is N-[(4-chlorophenyl)methyl]-4-(3-methoxy-N-methylsulfonylanilino)-N-[1-(methylamino)-1-oxopropan-2-yl]butanamide.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-4-(3-methoxy-N-methylsulfonylanilino)-N-[1-(methylamino)-1-oxopropan-2-yl]butanamide?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-4-(3-methoxy-N-methylsulfonylanilino)-N-[1-(methylamino)-1-oxopropan-2-yl]butanamide is CNC(=O)C(C)N(Cc1ccc(Cl)cc1)C(=O)CCCN(c1cccc(OC)c1)S(C)(=O)=O.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-4-(3-methoxy-N-methylsulfonylanilino)-N-[1-(methylamino)-1-oxopropan-2-yl]butanamide?
The InChIKey is MTJXDZMXYFHWCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30ClN3O5S/c1-17(23(29)25-2)26(16-18-10-12-19(24)13-11-18)22(28)9-6-14-27(33(4,30)31)20-7-5-8-21(15-20)32-3/h5,7-8,10-13,15,17H,6,9,14,16H2,1-4H3,(H,25,29).
What are the key properties of N-[(4-chlorophenyl)methyl]-4-(3-methoxy-N-methylsulfonylanilino)-N-[1-(methylamino)-1-oxopropan-2-yl]butanamide?
N-[(4-chlorophenyl)methyl]-4-(3-methoxy-N-methylsulfonylanilino)-N-[1-(methylamino)-1-oxopropan-2-yl]butanamide 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 N-[(4-chlorophenyl)methyl]-4-(3-methoxy-N-methylsulfonylanilino)-N-[1-(methylamino)-1-oxopropan-2-yl]butanamide is sourced from PubChem (CID 132679502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).