4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[(1R)-1-(4-methoxyphenyl)propyl]butanamide

C22H29ClN2O4S — CID 99132545

IUPAC4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[(1R)-1-(4-methoxyphenyl)propyl]butanamide
SMILESCC[C@@H](NC(=O)CCCN(c1cccc(Cl)c1C)S(C)(=O)=O)c1ccc(OC)cc1
InChIInChI=1S/C22H29ClN2O4S/c1-5-20(17-11-13-18(29-3)14-12-17)24-22(26)10-7-15-25(30(4,27)28)21-9-6-8-19(23)16(21)2/h6,8-9,11-14,20H,5,7,10,15H2,1-4H3,(H,24,26)/t20-/m1/s1
InChIKeyQAVFGZUSLFQLPQ-HXUWFJFHSA-N
MW453.00 g/mol
LogP4.47
Rot. Bonds10

About 4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[(1R)-1-(4-methoxyphenyl)propyl]butanamide

4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[(1R)-1-(4-methoxyphenyl)propyl]butanamide (PubChem CID 99132545) has the molecular formula C22H29ClN2O4S and a molecular weight of 453.00 g/mol. Its IUPAC name is 4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[(1R)-1-(4-methoxyphenyl)propyl]butanamide.

Molecular Properties

Compound Name4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[(1R)-1-(4-methoxyphenyl)propyl]butanamide
PubChem CID99132545
Molecular FormulaC22H29ClN2O4S
Molecular Weight453.00 g/mol
Exact Mass452.15
IUPAC Name4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[(1R)-1-(4-methoxyphenyl)propyl]butanamide
SMILESCC[C@@H](NC(=O)CCCN(c1cccc(Cl)c1C)S(C)(=O)=O)c1ccc(OC)cc1
InChIInChI=1S/C22H29ClN2O4S/c1-5-20(17-11-13-18(29-3)14-12-17)24-22(26)10-7-15-25(30(4,27)28)21-9-6-8-19(23)16(21)2/h6,8-9,11-14,20H,5,7,10,15H2,1-4H3,(H,24,26)/t20-/m1/s1
InChIKeyQAVFGZUSLFQLPQ-HXUWFJFHSA-N
XLogP4.47
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.00
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[(1R)-1-(3,4-dimethoxyphenyl)propyl]butanamide
CID 100526251
N-[(1R)-1-(4-methoxyphenyl)propyl]-4-(2-methyl-N-methylsulfonylanilino)butanamide
CID 99132737
2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]-N-[(1R)-1-(4-methoxyphenyl)propyl]acetamide
CID 30207829
4-(2,3-dimethyl-N-methylsulfonylanilino)-N-[(1S)-1-(4-methoxyphenyl)ethyl]butanamide
CID 99132422
4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[1-(4-fluorophenyl)ethyl]butanamide
CID 53287837
4-(4-ethoxy-N-methylsulfonylanilino)-N-[(1R)-1-(4-methoxyphenyl)propyl]butanamide
CID 124561484
N-[1-(3,4-dimethylphenyl)propyl]-4-(4-methoxy-N-methylsulfonylanilino)butanamide
CID 132669688
4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[(2R)-1-(3,4-dimethylphenoxy)propan-2-yl]butanamide
CID 100504765
2-[4-(3-chloro-2-methyl-N-methylsulfonylanilino)butanoyl-[(4-methoxyphenyl)methyl]amino]-N-methylbutanamide
CID 132683682
4-(2-methoxy-N-methylsulfonylanilino)-N-[(1S)-1-(4-methoxyphenyl)ethyl]butanamide
CID 99132826
2-(2-methoxy-N-methylsulfonylanilino)-N-[1-(4-methoxyphenyl)propyl]acetamide
CID 43885818
4-(2-fluoro-N-methylsulfonylanilino)-N-[(1S)-1-phenylpropyl]butanamide
CID 99132564

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[(1R)-1-(4-methoxyphenyl)propyl]butanamide?
The IUPAC name of 4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[(1R)-1-(4-methoxyphenyl)propyl]butanamide (CID 99132545) is 4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[(1R)-1-(4-methoxyphenyl)propyl]butanamide.
What is the SMILES notation for 4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[(1R)-1-(4-methoxyphenyl)propyl]butanamide?
The canonical SMILES for 4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[(1R)-1-(4-methoxyphenyl)propyl]butanamide is CC[C@@H](NC(=O)CCCN(c1cccc(Cl)c1C)S(C)(=O)=O)c1ccc(OC)cc1.
What is the InChIKey of 4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[(1R)-1-(4-methoxyphenyl)propyl]butanamide?
The InChIKey is QAVFGZUSLFQLPQ-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H29ClN2O4S/c1-5-20(17-11-13-18(29-3)14-12-17)24-22(26)10-7-15-25(30(4,27)28)21-9-6-8-19(23)16(21)2/h6,8-9,11-14,20H,5,7,10,15H2,1-4H3,(H,24,26)/t20-/m1/s1.
What are the key properties of 4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[(1R)-1-(4-methoxyphenyl)propyl]butanamide?
4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[(1R)-1-(4-methoxyphenyl)propyl]butanamide has a molecular weight of 453.00 g/mol, XLogP of 4.47, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[(1R)-1-(4-methoxyphenyl)propyl]butanamide is sourced from PubChem (CID 99132545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).