(2S)-N-[(1S)-1-(3,4-dimethoxyphenyl)propyl]-2-[4-[methyl(methylsulfonyl)amino]phenoxy]propanamide

C22H30N2O6S — CID 125059438

IUPAC(2S)-N-[(1S)-1-(3,4-dimethoxyphenyl)propyl]-2-[4-[methyl(methylsulfonyl)amino]phenoxy]propanamide
SMILESCC[C@H](NC(=O)[C@H](C)Oc1ccc(N(C)S(C)(=O)=O)cc1)c1ccc(OC)c(OC)c1
InChIInChI=1S/C22H30N2O6S/c1-7-19(16-8-13-20(28-4)21(14-16)29-5)23-22(25)15(2)30-18-11-9-17(10-12-18)24(3)31(6,26)27/h8-15,19H,7H2,1-6H3,(H,23,25)/t15-,19-/m0/s1
InChIKeyCTXSQIUSVWNHAC-KXBFYZLASA-N
MW450.56 g/mol
LogP3.13
Rot. Bonds10

About (2S)-N-[(1S)-1-(3,4-dimethoxyphenyl)propyl]-2-[4-[methyl(methylsulfonyl)amino]phenoxy]propanamide

(2S)-N-[(1S)-1-(3,4-dimethoxyphenyl)propyl]-2-[4-[methyl(methylsulfonyl)amino]phenoxy]propanamide (PubChem CID 125059438) has the molecular formula C22H30N2O6S and a molecular weight of 450.56 g/mol. Its IUPAC name is (2S)-N-[(1S)-1-(3,4-dimethoxyphenyl)propyl]-2-[4-[methyl(methylsulfonyl)amino]phenoxy]propanamide.

Molecular Properties

Compound Name(2S)-N-[(1S)-1-(3,4-dimethoxyphenyl)propyl]-2-[4-[methyl(methylsulfonyl)amino]phenoxy]propanamide
PubChem CID125059438
Molecular FormulaC22H30N2O6S
Molecular Weight450.56 g/mol
Exact Mass450.18
IUPAC Name(2S)-N-[(1S)-1-(3,4-dimethoxyphenyl)propyl]-2-[4-[methyl(methylsulfonyl)amino]phenoxy]propanamide
SMILESCC[C@H](NC(=O)[C@H](C)Oc1ccc(N(C)S(C)(=O)=O)cc1)c1ccc(OC)c(OC)c1
InChIInChI=1S/C22H30N2O6S/c1-7-19(16-8-13-20(28-4)21(14-16)29-5)23-22(25)15(2)30-18-11-9-17(10-12-18)24(3)31(6,26)27/h8-15,19H,7H2,1-6H3,(H,23,25)/t15-,19-/m0/s1
InChIKeyCTXSQIUSVWNHAC-KXBFYZLASA-N
XLogP3.13
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.56
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2S)-N-[(1S)-1-(3,4-dimethoxyphenyl)propyl]-2-[4-[methyl(methylsulfonyl)amino]phenoxy]propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-N-[(1S)-1-(4-methoxyphenyl)propyl]-2-[4-[methyl(methylsulfonyl)amino]phenoxy]propanamide
CID 125058049
(2S)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]propanamide
CID 125083149
N-[1-(3,4-dimethylphenyl)propyl]-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanamide
CID 133202176
(2S)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-propan-2-ylpropanamide
CID 95397516
N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-2-[4-[methyl(methylsulfonyl)amino]phenoxy]acetamide
CID 30128717
N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-2-[4-[methyl(methylsulfonyl)amino]phenoxy]acetamide
CID 30128720
(2R)-N-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]-2-[4-[methyl(methylsulfonyl)amino]phenoxy]propanamide
CID 100665567
(2S)-N-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]-2-[4-[methyl(methylsulfonyl)amino]phenoxy]propanamide
CID 100665578
(2S)-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanamide
CID 125059378
(2R)-2-(3,4-dimethoxy-N-methylsulfonylanilino)-N-[(1R)-1-(4-methoxy-3-methylphenyl)propyl]propanamide
CID 100699476
(2S)-N-[(1S)-1-(4-methoxy-3-methylphenyl)propyl]-2-(4-methoxy-N-methylsulfonylanilino)propanamide
CID 125057710
(2R)-2-(3,4-difluoro-N-methylsulfonylanilino)-N-[(1S)-1-(3,4-dimethoxyphenyl)propyl]propanamide
CID 100677761

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1S)-1-(3,4-dimethoxyphenyl)propyl]-2-[4-[methyl(methylsulfonyl)amino]phenoxy]propanamide?
The IUPAC name of (2S)-N-[(1S)-1-(3,4-dimethoxyphenyl)propyl]-2-[4-[methyl(methylsulfonyl)amino]phenoxy]propanamide (CID 125059438) is (2S)-N-[(1S)-1-(3,4-dimethoxyphenyl)propyl]-2-[4-[methyl(methylsulfonyl)amino]phenoxy]propanamide.
What is the SMILES notation for (2S)-N-[(1S)-1-(3,4-dimethoxyphenyl)propyl]-2-[4-[methyl(methylsulfonyl)amino]phenoxy]propanamide?
The canonical SMILES for (2S)-N-[(1S)-1-(3,4-dimethoxyphenyl)propyl]-2-[4-[methyl(methylsulfonyl)amino]phenoxy]propanamide is CC[C@H](NC(=O)[C@H](C)Oc1ccc(N(C)S(C)(=O)=O)cc1)c1ccc(OC)c(OC)c1.
What is the InChIKey of (2S)-N-[(1S)-1-(3,4-dimethoxyphenyl)propyl]-2-[4-[methyl(methylsulfonyl)amino]phenoxy]propanamide?
The InChIKey is CTXSQIUSVWNHAC-KXBFYZLASA-N. The full InChI is InChI=1S/C22H30N2O6S/c1-7-19(16-8-13-20(28-4)21(14-16)29-5)23-22(25)15(2)30-18-11-9-17(10-12-18)24(3)31(6,26)27/h8-15,19H,7H2,1-6H3,(H,23,25)/t15-,19-/m0/s1.
What are the key properties of (2S)-N-[(1S)-1-(3,4-dimethoxyphenyl)propyl]-2-[4-[methyl(methylsulfonyl)amino]phenoxy]propanamide?
(2S)-N-[(1S)-1-(3,4-dimethoxyphenyl)propyl]-2-[4-[methyl(methylsulfonyl)amino]phenoxy]propanamide has a molecular weight of 450.56 g/mol, XLogP of 3.13, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1S)-1-(3,4-dimethoxyphenyl)propyl]-2-[4-[methyl(methylsulfonyl)amino]phenoxy]propanamide is sourced from PubChem (CID 125059438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).