2-(3-chloro-N-methylsulfonylanilino)-N-(3-methyl-1-phenylbutyl)propanamide

C21H27ClN2O3S — CID 43907550

IUPAC2-(3-chloro-N-methylsulfonylanilino)-N-(3-methyl-1-phenylbutyl)propanamide
SMILESCC(C)CC(NC(=O)C(C)N(c1cccc(Cl)c1)S(C)(=O)=O)c1ccccc1
InChIInChI=1S/C21H27ClN2O3S/c1-15(2)13-20(17-9-6-5-7-10-17)23-21(25)16(3)24(28(4,26)27)19-12-8-11-18(22)14-19/h5-12,14-16,20H,13H2,1-4H3,(H,23,25)
InChIKeyMGNNWMPRTWEULV-UHFFFAOYSA-N
MW422.98 g/mol
LogP4.40
Rot. Bonds8

About 2-(3-chloro-N-methylsulfonylanilino)-N-(3-methyl-1-phenylbutyl)propanamide

2-(3-chloro-N-methylsulfonylanilino)-N-(3-methyl-1-phenylbutyl)propanamide (PubChem CID 43907550) has the molecular formula C21H27ClN2O3S and a molecular weight of 422.98 g/mol. Its IUPAC name is 2-(3-chloro-N-methylsulfonylanilino)-N-(3-methyl-1-phenylbutyl)propanamide.

Molecular Properties

Compound Name2-(3-chloro-N-methylsulfonylanilino)-N-(3-methyl-1-phenylbutyl)propanamide
PubChem CID43907550
Molecular FormulaC21H27ClN2O3S
Molecular Weight422.98 g/mol
Exact Mass422.14
IUPAC Name2-(3-chloro-N-methylsulfonylanilino)-N-(3-methyl-1-phenylbutyl)propanamide
SMILESCC(C)CC(NC(=O)C(C)N(c1cccc(Cl)c1)S(C)(=O)=O)c1ccccc1
InChIInChI=1S/C21H27ClN2O3S/c1-15(2)13-20(17-9-6-5-7-10-17)23-21(25)16(3)24(28(4,26)27)19-12-8-11-18(22)14-19/h5-12,14-16,20H,13H2,1-4H3,(H,23,25)
InChIKeyMGNNWMPRTWEULV-UHFFFAOYSA-N
XLogP4.40
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.98
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-(3-chloro-N-methylsulfonylanilino)-N-[(1R)-3-methyl-1-phenylbutyl]butanamide
CID 93165363
2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-(3-methyl-1-phenylbutyl)propanamide
CID 132671098
(2S)-2-(2,5-dichloro-N-methylsulfonylanilino)-N-[(1S)-3-methyl-1-phenylbutyl]propanamide
CID 92684542
(2R)-2-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(1S)-3-methyl-1-phenylbutyl]propanamide
CID 93486515
(2R)-2-(3-chloro-N-methylsulfonylanilino)-N-propan-2-ylpropanamide
CID 124561243
(2S)-2-(3-chloro-N-methylsulfonylanilino)-N-[(2S)-2-phenylpropyl]propanamide
CID 125064726
(2R)-2-(3-chloro-N-methylsulfonylanilino)-N-[(1R)-1-(4-methoxyphenyl)propyl]propanamide
CID 92675295
(2S)-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]-2-(N-methylsulfonylanilino)propanamide
CID 30387919
2-(3-chloro-N-methylsulfonylanilino)-N-(1-phenylpropyl)butanamide
CID 46770366
(2R)-2-(3-chloro-N-methylsulfonylanilino)-N-[(1S)-1-phenylpropyl]butanamide
CID 94016258
(2S)-2-(4-methoxy-N-methylsulfonylanilino)-N-[(1S)-3-methyl-1-phenylbutyl]propanamide
CID 99951842
2-(3-chloro-N-methylsulfonylanilino)-N-methylpropanamide
CID 2987852

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-N-methylsulfonylanilino)-N-(3-methyl-1-phenylbutyl)propanamide?
The IUPAC name of 2-(3-chloro-N-methylsulfonylanilino)-N-(3-methyl-1-phenylbutyl)propanamide (CID 43907550) is 2-(3-chloro-N-methylsulfonylanilino)-N-(3-methyl-1-phenylbutyl)propanamide.
What is the SMILES notation for 2-(3-chloro-N-methylsulfonylanilino)-N-(3-methyl-1-phenylbutyl)propanamide?
The canonical SMILES for 2-(3-chloro-N-methylsulfonylanilino)-N-(3-methyl-1-phenylbutyl)propanamide is CC(C)CC(NC(=O)C(C)N(c1cccc(Cl)c1)S(C)(=O)=O)c1ccccc1.
What is the InChIKey of 2-(3-chloro-N-methylsulfonylanilino)-N-(3-methyl-1-phenylbutyl)propanamide?
The InChIKey is MGNNWMPRTWEULV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN2O3S/c1-15(2)13-20(17-9-6-5-7-10-17)23-21(25)16(3)24(28(4,26)27)19-12-8-11-18(22)14-19/h5-12,14-16,20H,13H2,1-4H3,(H,23,25).
What are the key properties of 2-(3-chloro-N-methylsulfonylanilino)-N-(3-methyl-1-phenylbutyl)propanamide?
2-(3-chloro-N-methylsulfonylanilino)-N-(3-methyl-1-phenylbutyl)propanamide has a molecular weight of 422.98 g/mol, XLogP of 4.40, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-N-methylsulfonylanilino)-N-(3-methyl-1-phenylbutyl)propanamide is sourced from PubChem (CID 43907550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).