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

C23H31ClN2O5S — CID 100526251

IUPAC4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[(1R)-1-(3,4-dimethoxyphenyl)propyl]butanamide
SMILESCC[C@@H](NC(=O)CCCN(c1cccc(Cl)c1C)S(C)(=O)=O)c1ccc(OC)c(OC)c1
InChIInChI=1S/C23H31ClN2O5S/c1-6-19(17-12-13-21(30-3)22(15-17)31-4)25-23(27)11-8-14-26(32(5,28)29)20-10-7-9-18(24)16(20)2/h7,9-10,12-13,15,19H,6,8,11,14H2,1-5H3,(H,25,27)/t19-/m1/s1
InChIKeyKLZWWMWFWFGNNR-LJQANCHMSA-N
MW483.03 g/mol
LogP4.48
Rot. Bonds11

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

4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[(1R)-1-(3,4-dimethoxyphenyl)propyl]butanamide (PubChem CID 100526251) has the molecular formula C23H31ClN2O5S and a molecular weight of 483.03 g/mol. Its IUPAC name is 4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[(1R)-1-(3,4-dimethoxyphenyl)propyl]butanamide.

Molecular Properties

Compound Name4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[(1R)-1-(3,4-dimethoxyphenyl)propyl]butanamide
PubChem CID100526251
Molecular FormulaC23H31ClN2O5S
Molecular Weight483.03 g/mol
Exact Mass482.16
IUPAC Name4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[(1R)-1-(3,4-dimethoxyphenyl)propyl]butanamide
SMILESCC[C@@H](NC(=O)CCCN(c1cccc(Cl)c1C)S(C)(=O)=O)c1ccc(OC)c(OC)c1
InChIInChI=1S/C23H31ClN2O5S/c1-6-19(17-12-13-21(30-3)22(15-17)31-4)25-23(27)11-8-14-26(32(5,28)29)20-10-7-9-18(24)16(20)2/h7,9-10,12-13,15,19H,6,8,11,14H2,1-5H3,(H,25,27)/t19-/m1/s1
InChIKeyKLZWWMWFWFGNNR-LJQANCHMSA-N
XLogP4.48
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.03
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[(1R)-1-(4-methoxyphenyl)propyl]butanamide
CID 99132545
4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[1-(4-fluorophenyl)ethyl]butanamide
CID 53287837
2-(2-chloro-N-methylsulfonylanilino)-N-[1-(4-methoxy-3-methylphenyl)propyl]acetamide
CID 133161076
N-[(1R)-1-(4-methoxyphenyl)propyl]-4-(2-methyl-N-methylsulfonylanilino)butanamide
CID 99132737
4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[(2R)-1-(3,4-dimethylphenoxy)propan-2-yl]butanamide
CID 100504765
N-[1-(3,4-dimethylphenyl)propyl]-4-(4-methoxy-N-methylsulfonylanilino)butanamide
CID 132669688
N-(3,4-dimethoxyphenyl)-4-(2,3-dimethyl-N-methylsulfonylanilino)butanamide
CID 53286543
4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[(1R)-1-(2,5-dimethylphenyl)ethyl]butanamide
CID 99132553
N-[(2S)-butan-2-yl]-4-(2-methoxy-N-methylsulfonylanilino)butanamide
CID 99132825
N-[(1S)-1-(3,4-dimethoxyphenyl)propyl]-2-(N-methylsulfonyl-2-propan-2-ylanilino)acetamide
CID 30303449
4-(3,4-dimethyl-N-methylsulfonylanilino)-N-[1-(3,4-dimethylphenyl)propyl]butanamide
CID 132669081
methyl 3-[4-(3-chloro-2-methyl-N-methylsulfonylanilino)butanoylamino]benzoate
CID 53287672

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[(1R)-1-(3,4-dimethoxyphenyl)propyl]butanamide?
The IUPAC name of 4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[(1R)-1-(3,4-dimethoxyphenyl)propyl]butanamide (CID 100526251) is 4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[(1R)-1-(3,4-dimethoxyphenyl)propyl]butanamide.
What is the SMILES notation for 4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[(1R)-1-(3,4-dimethoxyphenyl)propyl]butanamide?
The canonical SMILES for 4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[(1R)-1-(3,4-dimethoxyphenyl)propyl]butanamide is CC[C@@H](NC(=O)CCCN(c1cccc(Cl)c1C)S(C)(=O)=O)c1ccc(OC)c(OC)c1.
What is the InChIKey of 4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[(1R)-1-(3,4-dimethoxyphenyl)propyl]butanamide?
The InChIKey is KLZWWMWFWFGNNR-LJQANCHMSA-N. The full InChI is InChI=1S/C23H31ClN2O5S/c1-6-19(17-12-13-21(30-3)22(15-17)31-4)25-23(27)11-8-14-26(32(5,28)29)20-10-7-9-18(24)16(20)2/h7,9-10,12-13,15,19H,6,8,11,14H2,1-5H3,(H,25,27)/t19-/m1/s1.
What are the key properties of 4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[(1R)-1-(3,4-dimethoxyphenyl)propyl]butanamide?
4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[(1R)-1-(3,4-dimethoxyphenyl)propyl]butanamide has a molecular weight of 483.03 g/mol, XLogP of 4.48, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[(1R)-1-(3,4-dimethoxyphenyl)propyl]butanamide is sourced from PubChem (CID 100526251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).