4-(3,4-dichloro-N-methylsulfonylanilino)-N-[(2R)-2-phenylpropyl]butanamide

C20H24Cl2N2O3S — CID 100500066

IUPAC4-(3,4-dichloro-N-methylsulfonylanilino)-N-[(2R)-2-phenylpropyl]butanamide
SMILESC[C@@H](CNC(=O)CCCN(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O)c1ccccc1
InChIInChI=1S/C20H24Cl2N2O3S/c1-15(16-7-4-3-5-8-16)14-23-20(25)9-6-12-24(28(2,26)27)17-10-11-18(21)19(22)13-17/h3-5,7-8,10-11,13,15H,6,9,12,14H2,1-2H3,(H,23,25)/t15-/m0/s1
InChIKeyXRPVMJGTJHOCIE-HNNXBMFYSA-N
MW443.40 g/mol
LogP4.46
Rot. Bonds9

About 4-(3,4-dichloro-N-methylsulfonylanilino)-N-[(2R)-2-phenylpropyl]butanamide

4-(3,4-dichloro-N-methylsulfonylanilino)-N-[(2R)-2-phenylpropyl]butanamide (PubChem CID 100500066) has the molecular formula C20H24Cl2N2O3S and a molecular weight of 443.40 g/mol. Its IUPAC name is 4-(3,4-dichloro-N-methylsulfonylanilino)-N-[(2R)-2-phenylpropyl]butanamide.

Molecular Properties

Compound Name4-(3,4-dichloro-N-methylsulfonylanilino)-N-[(2R)-2-phenylpropyl]butanamide
PubChem CID100500066
Molecular FormulaC20H24Cl2N2O3S
Molecular Weight443.40 g/mol
Exact Mass442.09
IUPAC Name4-(3,4-dichloro-N-methylsulfonylanilino)-N-[(2R)-2-phenylpropyl]butanamide
SMILESC[C@@H](CNC(=O)CCCN(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O)c1ccccc1
InChIInChI=1S/C20H24Cl2N2O3S/c1-15(16-7-4-3-5-8-16)14-23-20(25)9-6-12-24(28(2,26)27)17-10-11-18(21)19(22)13-17/h3-5,7-8,10-11,13,15H,6,9,12,14H2,1-2H3,(H,23,25)/t15-/m0/s1
InChIKeyXRPVMJGTJHOCIE-HNNXBMFYSA-N
XLogP4.46
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.40
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[N-methylsulfonyl-4-(trifluoromethyl)anilino]-N-(2-phenylpropyl)butanamide
CID 133201998
2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-(2-phenylpropyl)acetamide
CID 133185213
4-(2,6-diethyl-N-methylsulfonylanilino)-N-(2-phenylpropyl)butanamide
CID 133200487
4-(2,4-dimethyl-N-methylsulfonylanilino)-N-(2-phenylpropyl)butanamide
CID 133218516
4-(N-methylsulfonyl-2-phenoxyanilino)-N-(2-phenylpropyl)butanamide
CID 133202056
4-(3-chloro-N-methylsulfonylanilino)-N-(2-methylpropyl)butanamide
CID 53285441
2-(3-chloro-N-methylsulfonylanilino)-N-[(2S)-2-phenylpropyl]acetamide
CID 32755968
N-benzhydryl-4-(N-methylsulfonylanilino)butanamide
CID 9173073
4-(3,4-dichloro-N-methylsulfonylanilino)-N-[2-(3-methoxyphenoxy)ethyl]butanamide
CID 100500128
2-(2,4-dichloro-N-methylsulfonylanilino)-N-(2-phenylpropyl)acetamide
CID 133189363
4-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-(2-ethylhexyl)butanamide
CID 133200434
4-(2,5-dichloro-N-methylsulfonylanilino)-N-(2-methylpropyl)butanamide
CID 21366810

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dichloro-N-methylsulfonylanilino)-N-[(2R)-2-phenylpropyl]butanamide?
The IUPAC name of 4-(3,4-dichloro-N-methylsulfonylanilino)-N-[(2R)-2-phenylpropyl]butanamide (CID 100500066) is 4-(3,4-dichloro-N-methylsulfonylanilino)-N-[(2R)-2-phenylpropyl]butanamide.
What is the SMILES notation for 4-(3,4-dichloro-N-methylsulfonylanilino)-N-[(2R)-2-phenylpropyl]butanamide?
The canonical SMILES for 4-(3,4-dichloro-N-methylsulfonylanilino)-N-[(2R)-2-phenylpropyl]butanamide is C[C@@H](CNC(=O)CCCN(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O)c1ccccc1.
What is the InChIKey of 4-(3,4-dichloro-N-methylsulfonylanilino)-N-[(2R)-2-phenylpropyl]butanamide?
The InChIKey is XRPVMJGTJHOCIE-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H24Cl2N2O3S/c1-15(16-7-4-3-5-8-16)14-23-20(25)9-6-12-24(28(2,26)27)17-10-11-18(21)19(22)13-17/h3-5,7-8,10-11,13,15H,6,9,12,14H2,1-2H3,(H,23,25)/t15-/m0/s1.
What are the key properties of 4-(3,4-dichloro-N-methylsulfonylanilino)-N-[(2R)-2-phenylpropyl]butanamide?
4-(3,4-dichloro-N-methylsulfonylanilino)-N-[(2R)-2-phenylpropyl]butanamide has a molecular weight of 443.40 g/mol, XLogP of 4.46, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dichloro-N-methylsulfonylanilino)-N-[(2R)-2-phenylpropyl]butanamide is sourced from PubChem (CID 100500066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).