4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[(2R)-1-(3,4-dimethylphenoxy)propan-2-yl]butanamide

C23H31ClN2O4S — CID 100504765

IUPAC4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[(2R)-1-(3,4-dimethylphenoxy)propan-2-yl]butanamide
SMILESCc1ccc(OC[C@@H](C)NC(=O)CCCN(c2cccc(Cl)c2C)S(C)(=O)=O)cc1C
InChIInChI=1S/C23H31ClN2O4S/c1-16-11-12-20(14-17(16)2)30-15-18(3)25-23(27)10-7-13-26(31(5,28)29)22-9-6-8-21(24)19(22)4/h6,8-9,11-12,14,18H,7,10,13,15H2,1-5H3,(H,25,27)/t18-/m1/s1
InChIKeyQHIXWDQANZZTLB-GOSISDBHSA-N
MW467.03 g/mol
LogP4.40
Rot. Bonds10

About 4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[(2R)-1-(3,4-dimethylphenoxy)propan-2-yl]butanamide

4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[(2R)-1-(3,4-dimethylphenoxy)propan-2-yl]butanamide (PubChem CID 100504765) has the molecular formula C23H31ClN2O4S and a molecular weight of 467.03 g/mol. Its IUPAC name is 4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[(2R)-1-(3,4-dimethylphenoxy)propan-2-yl]butanamide.

Molecular Properties

Compound Name4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[(2R)-1-(3,4-dimethylphenoxy)propan-2-yl]butanamide
PubChem CID100504765
Molecular FormulaC23H31ClN2O4S
Molecular Weight467.03 g/mol
Exact Mass466.17
IUPAC Name4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[(2R)-1-(3,4-dimethylphenoxy)propan-2-yl]butanamide
SMILESCc1ccc(OC[C@@H](C)NC(=O)CCCN(c2cccc(Cl)c2C)S(C)(=O)=O)cc1C
InChIInChI=1S/C23H31ClN2O4S/c1-16-11-12-20(14-17(16)2)30-15-18(3)25-23(27)10-7-13-26(31(5,28)29)22-9-6-8-21(24)19(22)4/h6,8-9,11-12,14,18H,7,10,13,15H2,1-5H3,(H,25,27)/t18-/m1/s1
InChIKeyQHIXWDQANZZTLB-GOSISDBHSA-N
XLogP4.40
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.03
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[(1R)-1-(2,5-dimethylphenyl)ethyl]butanamide
CID 99132553
4-(2-methyl-N-methylsulfonylanilino)-N-(1-phenoxypropan-2-yl)butanamide
CID 133202332
4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[1-(3,4-dimethylphenoxy)propan-2-yl]butanamide
CID 133210352
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
4-(2,3-dimethyl-N-methylsulfonylanilino)-N-[1-(3,4-dimethylphenyl)ethyl]butanamide
CID 132665199
4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[(1R)-1-(3,4-dimethoxyphenyl)propyl]butanamide
CID 100526251
4-(4-chloro-N-methylsulfonylanilino)-N-[1-(4-methylphenoxy)propan-2-yl]butanamide
CID 132671755
4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]butanamide
CID 53287737
N-[2-(3-chloro-2-methyl-N-methylsulfonylanilino)ethyl]-3-methylbutanamide
CID 113069981
4-(2,3-dimethyl-N-methylsulfonylanilino)-N-[(1S)-1-(4-methoxyphenyl)ethyl]butanamide
CID 99132422
4-(3-methoxy-N-methylsulfonylanilino)-N-[(2R)-1-phenoxypropan-2-yl]butanamide
CID 125057323

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[(2R)-1-(3,4-dimethylphenoxy)propan-2-yl]butanamide?
The IUPAC name of 4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[(2R)-1-(3,4-dimethylphenoxy)propan-2-yl]butanamide (CID 100504765) is 4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[(2R)-1-(3,4-dimethylphenoxy)propan-2-yl]butanamide.
What is the SMILES notation for 4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[(2R)-1-(3,4-dimethylphenoxy)propan-2-yl]butanamide?
The canonical SMILES for 4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[(2R)-1-(3,4-dimethylphenoxy)propan-2-yl]butanamide is Cc1ccc(OC[C@@H](C)NC(=O)CCCN(c2cccc(Cl)c2C)S(C)(=O)=O)cc1C.
What is the InChIKey of 4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[(2R)-1-(3,4-dimethylphenoxy)propan-2-yl]butanamide?
The InChIKey is QHIXWDQANZZTLB-GOSISDBHSA-N. The full InChI is InChI=1S/C23H31ClN2O4S/c1-16-11-12-20(14-17(16)2)30-15-18(3)25-23(27)10-7-13-26(31(5,28)29)22-9-6-8-21(24)19(22)4/h6,8-9,11-12,14,18H,7,10,13,15H2,1-5H3,(H,25,27)/t18-/m1/s1.
What are the key properties of 4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[(2R)-1-(3,4-dimethylphenoxy)propan-2-yl]butanamide?
4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[(2R)-1-(3,4-dimethylphenoxy)propan-2-yl]butanamide has a molecular weight of 467.03 g/mol, XLogP of 4.40, 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-[(2R)-1-(3,4-dimethylphenoxy)propan-2-yl]butanamide is sourced from PubChem (CID 100504765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).