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

C23H30ClN3O4S — CID 132944820

IUPACN-[(4-chlorophenyl)methyl]-N-[1-(methylamino)-1-oxopropan-2-yl]-4-(4-methyl-N-methylsulfonylanilino)butanamide
SMILESCNC(=O)C(C)N(Cc1ccc(Cl)cc1)C(=O)CCCN(c1ccc(C)cc1)S(C)(=O)=O
InChIInChI=1S/C23H30ClN3O4S/c1-17-7-13-21(14-8-17)27(32(4,30)31)15-5-6-22(28)26(18(2)23(29)25-3)16-19-9-11-20(24)12-10-19/h7-14,18H,5-6,15-16H2,1-4H3,(H,25,29)
InChIKeyVKRRFVRFCRBTME-UHFFFAOYSA-N
MW480.03 g/mol
LogP3.36
Rot. Bonds10

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

N-[(4-chlorophenyl)methyl]-N-[1-(methylamino)-1-oxopropan-2-yl]-4-(4-methyl-N-methylsulfonylanilino)butanamide (PubChem CID 132944820) has the molecular formula C23H30ClN3O4S and a molecular weight of 480.03 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-N-[1-(methylamino)-1-oxopropan-2-yl]-4-(4-methyl-N-methylsulfonylanilino)butanamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-N-[1-(methylamino)-1-oxopropan-2-yl]-4-(4-methyl-N-methylsulfonylanilino)butanamide
PubChem CID132944820
Molecular FormulaC23H30ClN3O4S
Molecular Weight480.03 g/mol
Exact Mass479.16
IUPAC NameN-[(4-chlorophenyl)methyl]-N-[1-(methylamino)-1-oxopropan-2-yl]-4-(4-methyl-N-methylsulfonylanilino)butanamide
SMILESCNC(=O)C(C)N(Cc1ccc(Cl)cc1)C(=O)CCCN(c1ccc(C)cc1)S(C)(=O)=O
InChIInChI=1S/C23H30ClN3O4S/c1-17-7-13-21(14-8-17)27(32(4,30)31)15-5-6-22(28)26(18(2)23(29)25-3)16-19-9-11-20(24)12-10-19/h7-14,18H,5-6,15-16H2,1-4H3,(H,25,29)
InChIKeyVKRRFVRFCRBTME-UHFFFAOYSA-N
XLogP3.36
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.03
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(4-chloro-N-methylsulfonylanilino)-N-[(4-chlorophenyl)methyl]-N-[1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide
CID 132684547
N-[(2,4-dichlorophenyl)methyl]-N-[1-(methylamino)-1-oxopropan-2-yl]-4-(4-methyl-N-methylsulfonylanilino)butanamide
CID 132682289
N-[(4-chlorophenyl)methyl]-4-(4-ethyl-N-methylsulfonylanilino)-N-[1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide
CID 132683373
(2S)-2-[(4-chlorophenyl)methyl-[4-(4-methyl-N-methylsulfonylanilino)butanoyl]amino]-N-propylbutanamide
CID 100576175
2-[4-(4-chloro-N-methylsulfonylanilino)butanoyl-[(4-methylphenyl)methyl]amino]-N-ethylbutanamide
CID 132681162
(2S)-N-[(2S)-butan-2-yl]-2-[4-(4-chloro-N-methylsulfonylanilino)butanoyl-[(4-methylphenyl)methyl]amino]butanamide
CID 125073320
N-benzyl-4-(4-chloro-N-methylsulfonylanilino)-N-[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide
CID 100646272
N-butyl-2-[(4-chlorophenyl)methyl-[4-(4-methyl-N-methylsulfonylanilino)butanoyl]amino]butanamide
CID 132735200
N-[(4-chlorophenyl)methyl]-4-(3-methoxy-N-methylsulfonylanilino)-N-[1-(methylamino)-1-oxopropan-2-yl]butanamide
CID 132679502
N-[(4-bromophenyl)methyl]-4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[1-(methylamino)-1-oxopropan-2-yl]butanamide
CID 132624999
4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]-N-[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide
CID 100667138
N-benzyl-4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(2R)-1-(methylamino)-1-oxopropan-2-yl]butanamide
CID 100565471

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-N-[1-(methylamino)-1-oxopropan-2-yl]-4-(4-methyl-N-methylsulfonylanilino)butanamide?
The IUPAC name of N-[(4-chlorophenyl)methyl]-N-[1-(methylamino)-1-oxopropan-2-yl]-4-(4-methyl-N-methylsulfonylanilino)butanamide (CID 132944820) is N-[(4-chlorophenyl)methyl]-N-[1-(methylamino)-1-oxopropan-2-yl]-4-(4-methyl-N-methylsulfonylanilino)butanamide.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-N-[1-(methylamino)-1-oxopropan-2-yl]-4-(4-methyl-N-methylsulfonylanilino)butanamide?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-N-[1-(methylamino)-1-oxopropan-2-yl]-4-(4-methyl-N-methylsulfonylanilino)butanamide is CNC(=O)C(C)N(Cc1ccc(Cl)cc1)C(=O)CCCN(c1ccc(C)cc1)S(C)(=O)=O.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-N-[1-(methylamino)-1-oxopropan-2-yl]-4-(4-methyl-N-methylsulfonylanilino)butanamide?
The InChIKey is VKRRFVRFCRBTME-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30ClN3O4S/c1-17-7-13-21(14-8-17)27(32(4,30)31)15-5-6-22(28)26(18(2)23(29)25-3)16-19-9-11-20(24)12-10-19/h7-14,18H,5-6,15-16H2,1-4H3,(H,25,29).
What are the key properties of N-[(4-chlorophenyl)methyl]-N-[1-(methylamino)-1-oxopropan-2-yl]-4-(4-methyl-N-methylsulfonylanilino)butanamide?
N-[(4-chlorophenyl)methyl]-N-[1-(methylamino)-1-oxopropan-2-yl]-4-(4-methyl-N-methylsulfonylanilino)butanamide has a molecular weight of 480.03 g/mol, XLogP of 3.36, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-N-[1-(methylamino)-1-oxopropan-2-yl]-4-(4-methyl-N-methylsulfonylanilino)butanamide is sourced from PubChem (CID 132944820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).