2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-(4-phenylbutan-2-yl)butanamide

C22H29ClN2O3S — CID 132671099

IUPAC2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-(4-phenylbutan-2-yl)butanamide
SMILESCCC(C(=O)NC(C)CCc1ccccc1)N(c1ccc(C)c(Cl)c1)S(C)(=O)=O
InChIInChI=1S/C22H29ClN2O3S/c1-5-21(22(26)24-17(3)12-13-18-9-7-6-8-10-18)25(29(4,27)28)19-14-11-16(2)20(23)15-19/h6-11,14-15,17,21H,5,12-13H2,1-4H3,(H,24,26)
InChIKeyDHAVMMJPTGLWAR-UHFFFAOYSA-N
MW437.01 g/mol
LogP4.33
Rot. Bonds9

About 2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-(4-phenylbutan-2-yl)butanamide

2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-(4-phenylbutan-2-yl)butanamide (PubChem CID 132671099) has the molecular formula C22H29ClN2O3S and a molecular weight of 437.01 g/mol. Its IUPAC name is 2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-(4-phenylbutan-2-yl)butanamide.

Molecular Properties

Compound Name2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-(4-phenylbutan-2-yl)butanamide
PubChem CID132671099
Molecular FormulaC22H29ClN2O3S
Molecular Weight437.01 g/mol
Exact Mass436.16
IUPAC Name2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-(4-phenylbutan-2-yl)butanamide
SMILESCCC(C(=O)NC(C)CCc1ccccc1)N(c1ccc(C)c(Cl)c1)S(C)(=O)=O
InChIInChI=1S/C22H29ClN2O3S/c1-5-21(22(26)24-17(3)12-13-18-9-7-6-8-10-18)25(29(4,27)28)19-14-11-16(2)20(23)15-19/h6-11,14-15,17,21H,5,12-13H2,1-4H3,(H,24,26)
InChIKeyDHAVMMJPTGLWAR-UHFFFAOYSA-N
XLogP4.33
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.01
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-(N-methylsulfonylanilino)-N-[(2R)-4-phenylbutan-2-yl]butanamide
CID 93267392
N-benzyl-2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-methylbutanamide
CID 132663427
(2R)-2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]butanamide
CID 125086726
2-(3,4-dichloro-N-methylsulfonylanilino)-N-[(1R)-1-phenylethyl]butanamide
CID 132668663
2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-[1-(4-methoxyphenyl)ethyl]butanamide
CID 132671705
2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]butanamide
CID 132663369
2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-(2,4,6-trimethylphenyl)butanamide
CID 132667077
2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-(2-methoxyphenyl)butanamide
CID 132663846
2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-cyclooctylbutanamide
CID 132664767
(2S)-2-[benzyl-[2-(3-chloro-4-methyl-N-methylsulfonylanilino)acetyl]amino]-N-[(2R)-butan-2-yl]-3-phenylpropanamide
CID 125107620
2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-(2-ethoxyphenyl)butanamide
CID 132667588
(2S)-2-[benzyl-[2-(3-chloro-4-methyl-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylbutanamide
CID 100729987

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-(4-phenylbutan-2-yl)butanamide?
The IUPAC name of 2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-(4-phenylbutan-2-yl)butanamide (CID 132671099) is 2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-(4-phenylbutan-2-yl)butanamide.
What is the SMILES notation for 2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-(4-phenylbutan-2-yl)butanamide?
The canonical SMILES for 2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-(4-phenylbutan-2-yl)butanamide is CCC(C(=O)NC(C)CCc1ccccc1)N(c1ccc(C)c(Cl)c1)S(C)(=O)=O.
What is the InChIKey of 2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-(4-phenylbutan-2-yl)butanamide?
The InChIKey is DHAVMMJPTGLWAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29ClN2O3S/c1-5-21(22(26)24-17(3)12-13-18-9-7-6-8-10-18)25(29(4,27)28)19-14-11-16(2)20(23)15-19/h6-11,14-15,17,21H,5,12-13H2,1-4H3,(H,24,26).
What are the key properties of 2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-(4-phenylbutan-2-yl)butanamide?
2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-(4-phenylbutan-2-yl)butanamide has a molecular weight of 437.01 g/mol, XLogP of 4.33, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-(4-phenylbutan-2-yl)butanamide is sourced from PubChem (CID 132671099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).