2-(3-chloro-N-methylsulfonylanilino)-N-(naphthalen-1-ylmethyl)butanamide

C22H23ClN2O3S — CID 133218972

IUPAC2-(3-chloro-N-methylsulfonylanilino)-N-(naphthalen-1-ylmethyl)butanamide
SMILESCCC(C(=O)NCc1cccc2ccccc12)N(c1cccc(Cl)c1)S(C)(=O)=O
InChIInChI=1S/C22H23ClN2O3S/c1-3-21(25(29(2,27)28)19-12-7-11-18(23)14-19)22(26)24-15-17-10-6-9-16-8-4-5-13-20(16)17/h4-14,21H,3,15H2,1-2H3,(H,24,26)
InChIKeyCEIHDIMRJVQRFO-UHFFFAOYSA-N
MW430.96 g/mol
LogP4.35
Rot. Bonds7

About 2-(3-chloro-N-methylsulfonylanilino)-N-(naphthalen-1-ylmethyl)butanamide

2-(3-chloro-N-methylsulfonylanilino)-N-(naphthalen-1-ylmethyl)butanamide (PubChem CID 133218972) has the molecular formula C22H23ClN2O3S and a molecular weight of 430.96 g/mol. Its IUPAC name is 2-(3-chloro-N-methylsulfonylanilino)-N-(naphthalen-1-ylmethyl)butanamide.

Molecular Properties

Compound Name2-(3-chloro-N-methylsulfonylanilino)-N-(naphthalen-1-ylmethyl)butanamide
PubChem CID133218972
Molecular FormulaC22H23ClN2O3S
Molecular Weight430.96 g/mol
Exact Mass430.11
IUPAC Name2-(3-chloro-N-methylsulfonylanilino)-N-(naphthalen-1-ylmethyl)butanamide
SMILESCCC(C(=O)NCc1cccc2ccccc12)N(c1cccc(Cl)c1)S(C)(=O)=O
InChIInChI=1S/C22H23ClN2O3S/c1-3-21(25(29(2,27)28)19-12-7-11-18(23)14-19)22(26)24-15-17-10-6-9-16-8-4-5-13-20(16)17/h4-14,21H,3,15H2,1-2H3,(H,24,26)
InChIKeyCEIHDIMRJVQRFO-UHFFFAOYSA-N
XLogP4.35
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.96
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-chloro-N-methylsulfonylanilino)-N-(naphthalen-1-ylmethyl)butanamide
CID 133218974
2-(3-chloro-N-methylsulfonylanilino)-N-[(2-fluorophenyl)methyl]butanamide
CID 53282868
(2R)-2-(3-chloro-N-methylsulfonylanilino)-N-[(2-ethoxyphenyl)methyl]butanamide
CID 94018605
(2S)-2-(3-chloro-N-methylsulfonylanilino)-N-[(4-fluorophenyl)methyl]butanamide
CID 28574038
2-(3-chloro-N-methylsulfonylanilino)-N-(2-phenylmethoxyethyl)butanamide
CID 133229441
(2R)-2-(3-chloro-N-methylsulfonylanilino)-N-[(1S)-1-phenylpropyl]butanamide
CID 94016258
2-(3-chloro-N-methylsulfonylanilino)-N-(1-phenylpropyl)butanamide
CID 46770366
2-(3-chloro-N-methylsulfonylanilino)-N-[2-(2-propan-2-ylphenoxy)ethyl]butanamide
CID 133165258
2-(3-chloro-N-methylsulfonylanilino)-N-[3-(4-methylphenyl)propyl]butanamide
CID 132667096
2-(3-fluoro-N-methylsulfonylanilino)-N-(naphthalen-1-ylmethyl)propanamide
CID 133187984
N-[(2-fluorophenyl)methyl]-2-(N-methylsulfonylanilino)butanamide
CID 53282949
2-(3-chloro-N-methylsulfonylanilino)-N-(2-cyclopentylsulfanylethyl)butanamide
CID 133199188

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-N-methylsulfonylanilino)-N-(naphthalen-1-ylmethyl)butanamide?
The IUPAC name of 2-(3-chloro-N-methylsulfonylanilino)-N-(naphthalen-1-ylmethyl)butanamide (CID 133218972) is 2-(3-chloro-N-methylsulfonylanilino)-N-(naphthalen-1-ylmethyl)butanamide.
What is the SMILES notation for 2-(3-chloro-N-methylsulfonylanilino)-N-(naphthalen-1-ylmethyl)butanamide?
The canonical SMILES for 2-(3-chloro-N-methylsulfonylanilino)-N-(naphthalen-1-ylmethyl)butanamide is CCC(C(=O)NCc1cccc2ccccc12)N(c1cccc(Cl)c1)S(C)(=O)=O.
What is the InChIKey of 2-(3-chloro-N-methylsulfonylanilino)-N-(naphthalen-1-ylmethyl)butanamide?
The InChIKey is CEIHDIMRJVQRFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN2O3S/c1-3-21(25(29(2,27)28)19-12-7-11-18(23)14-19)22(26)24-15-17-10-6-9-16-8-4-5-13-20(16)17/h4-14,21H,3,15H2,1-2H3,(H,24,26).
What are the key properties of 2-(3-chloro-N-methylsulfonylanilino)-N-(naphthalen-1-ylmethyl)butanamide?
2-(3-chloro-N-methylsulfonylanilino)-N-(naphthalen-1-ylmethyl)butanamide has a molecular weight of 430.96 g/mol, XLogP of 4.35, 7 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-(naphthalen-1-ylmethyl)butanamide is sourced from PubChem (CID 133218972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).