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

C23H30ClN3O5S — CID 132618835

IUPACN-[(3-chlorophenyl)methyl]-4-(4-methoxy-N-methylsulfonylanilino)-N-[1-(methylamino)-1-oxopropan-2-yl]butanamide
SMILESCNC(=O)C(C)N(Cc1cccc(Cl)c1)C(=O)CCCN(c1ccc(OC)cc1)S(C)(=O)=O
InChIInChI=1S/C23H30ClN3O5S/c1-17(23(29)25-2)26(16-18-7-5-8-19(24)15-18)22(28)9-6-14-27(33(4,30)31)20-10-12-21(32-3)13-11-20/h5,7-8,10-13,15,17H,6,9,14,16H2,1-4H3,(H,25,29)
InChIKeyCUCWXJKCUFXXJM-UHFFFAOYSA-N
MW496.03 g/mol
LogP3.06
Rot. Bonds11

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

N-[(3-chlorophenyl)methyl]-4-(4-methoxy-N-methylsulfonylanilino)-N-[1-(methylamino)-1-oxopropan-2-yl]butanamide (PubChem CID 132618835) has the molecular formula C23H30ClN3O5S and a molecular weight of 496.03 g/mol. Its IUPAC name is N-[(3-chlorophenyl)methyl]-4-(4-methoxy-N-methylsulfonylanilino)-N-[1-(methylamino)-1-oxopropan-2-yl]butanamide.

Molecular Properties

Compound NameN-[(3-chlorophenyl)methyl]-4-(4-methoxy-N-methylsulfonylanilino)-N-[1-(methylamino)-1-oxopropan-2-yl]butanamide
PubChem CID132618835
Molecular FormulaC23H30ClN3O5S
Molecular Weight496.03 g/mol
Exact Mass495.16
IUPAC NameN-[(3-chlorophenyl)methyl]-4-(4-methoxy-N-methylsulfonylanilino)-N-[1-(methylamino)-1-oxopropan-2-yl]butanamide
SMILESCNC(=O)C(C)N(Cc1cccc(Cl)c1)C(=O)CCCN(c1ccc(OC)cc1)S(C)(=O)=O
InChIInChI=1S/C23H30ClN3O5S/c1-17(23(29)25-2)26(16-18-7-5-8-19(24)15-18)22(28)9-6-14-27(33(4,30)31)20-10-12-21(32-3)13-11-20/h5,7-8,10-13,15,17H,6,9,14,16H2,1-4H3,(H,25,29)
InChIKeyCUCWXJKCUFXXJM-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-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]-N-[(3-chlorophenyl)methyl]-4-(4-methoxy-N-methylsulfonylanilino)butanamide
CID 125112455
N-[(2,4-dichlorophenyl)methyl]-4-(4-methoxy-N-methylsulfonylanilino)-N-[1-(methylamino)-1-oxopropan-2-yl]butanamide
CID 132684803
N-[(4-chlorophenyl)methyl]-4-(3-methoxy-N-methylsulfonylanilino)-N-[1-(methylamino)-1-oxopropan-2-yl]butanamide
CID 132679502
N-[1-(butylamino)-1-oxopropan-2-yl]-4-(4-chloro-N-methylsulfonylanilino)-N-[(3-chlorophenyl)methyl]butanamide
CID 133151450
N-[1-(butylamino)-1-oxopropan-2-yl]-4-(3-chloro-N-methylsulfonylanilino)-N-[(4-methoxyphenyl)methyl]butanamide
CID 132735634
N-[(3-chlorophenyl)methyl]-N-[(2S)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-methoxy-N-methylsulfonylanilino)butanamide
CID 100503376
4-(3-chloro-N-methylsulfonylanilino)-N-[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl]-N-[(4-methoxyphenyl)methyl]butanamide
CID 125051665
N-[(3-bromophenyl)methyl]-4-(4-ethoxy-N-methylsulfonylanilino)-N-[1-(methylamino)-1-oxopropan-2-yl]butanamide
CID 132627569
2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-methylpropanamide
CID 132623723
4-(4-methoxy-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]-N-[1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide
CID 132730352
2-[[2-(4-chloro-N-methylsulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-N-methylpropanamide
CID 132615668
N-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(3-chloro-N-methylsulfonylanilino)-N-[(4-methoxyphenyl)methyl]butanamide
CID 125074356

Frequently Asked Questions

What is the IUPAC name of N-[(3-chlorophenyl)methyl]-4-(4-methoxy-N-methylsulfonylanilino)-N-[1-(methylamino)-1-oxopropan-2-yl]butanamide?
The IUPAC name of N-[(3-chlorophenyl)methyl]-4-(4-methoxy-N-methylsulfonylanilino)-N-[1-(methylamino)-1-oxopropan-2-yl]butanamide (CID 132618835) is N-[(3-chlorophenyl)methyl]-4-(4-methoxy-N-methylsulfonylanilino)-N-[1-(methylamino)-1-oxopropan-2-yl]butanamide.
What is the SMILES notation for N-[(3-chlorophenyl)methyl]-4-(4-methoxy-N-methylsulfonylanilino)-N-[1-(methylamino)-1-oxopropan-2-yl]butanamide?
The canonical SMILES for N-[(3-chlorophenyl)methyl]-4-(4-methoxy-N-methylsulfonylanilino)-N-[1-(methylamino)-1-oxopropan-2-yl]butanamide is CNC(=O)C(C)N(Cc1cccc(Cl)c1)C(=O)CCCN(c1ccc(OC)cc1)S(C)(=O)=O.
What is the InChIKey of N-[(3-chlorophenyl)methyl]-4-(4-methoxy-N-methylsulfonylanilino)-N-[1-(methylamino)-1-oxopropan-2-yl]butanamide?
The InChIKey is CUCWXJKCUFXXJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30ClN3O5S/c1-17(23(29)25-2)26(16-18-7-5-8-19(24)15-18)22(28)9-6-14-27(33(4,30)31)20-10-12-21(32-3)13-11-20/h5,7-8,10-13,15,17H,6,9,14,16H2,1-4H3,(H,25,29).
What are the key properties of N-[(3-chlorophenyl)methyl]-4-(4-methoxy-N-methylsulfonylanilino)-N-[1-(methylamino)-1-oxopropan-2-yl]butanamide?
N-[(3-chlorophenyl)methyl]-4-(4-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-[(3-chlorophenyl)methyl]-4-(4-methoxy-N-methylsulfonylanilino)-N-[1-(methylamino)-1-oxopropan-2-yl]butanamide is sourced from PubChem (CID 132618835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).