(2S)-2-(4-methoxy-N-methylsulfonylanilino)-N-[(4-phenyloxan-4-yl)methyl]propanamide

C23H30N2O5S — CID 100718161

IUPAC(2S)-2-(4-methoxy-N-methylsulfonylanilino)-N-[(4-phenyloxan-4-yl)methyl]propanamide
SMILESCOc1ccc(N([C@@H](C)C(=O)NCC2(c3ccccc3)CCOCC2)S(C)(=O)=O)cc1
InChIInChI=1S/C23H30N2O5S/c1-18(25(31(3,27)28)20-9-11-21(29-2)12-10-20)22(26)24-17-23(13-15-30-16-14-23)19-7-5-4-6-8-19/h4-12,18H,13-17H2,1-3H3,(H,24,26)/t18-/m0/s1
InChIKeyPPDUTTSAMZYTKX-SFHVURJKSA-N
MW446.57 g/mol
LogP2.71
Rot. Bonds8

About (2S)-2-(4-methoxy-N-methylsulfonylanilino)-N-[(4-phenyloxan-4-yl)methyl]propanamide

(2S)-2-(4-methoxy-N-methylsulfonylanilino)-N-[(4-phenyloxan-4-yl)methyl]propanamide (PubChem CID 100718161) has the molecular formula C23H30N2O5S and a molecular weight of 446.57 g/mol. Its IUPAC name is (2S)-2-(4-methoxy-N-methylsulfonylanilino)-N-[(4-phenyloxan-4-yl)methyl]propanamide.

Molecular Properties

Compound Name(2S)-2-(4-methoxy-N-methylsulfonylanilino)-N-[(4-phenyloxan-4-yl)methyl]propanamide
PubChem CID100718161
Molecular FormulaC23H30N2O5S
Molecular Weight446.57 g/mol
Exact Mass446.19
IUPAC Name(2S)-2-(4-methoxy-N-methylsulfonylanilino)-N-[(4-phenyloxan-4-yl)methyl]propanamide
SMILESCOc1ccc(N([C@@H](C)C(=O)NCC2(c3ccccc3)CCOCC2)S(C)(=O)=O)cc1
InChIInChI=1S/C23H30N2O5S/c1-18(25(31(3,27)28)20-9-11-21(29-2)12-10-20)22(26)24-17-23(13-15-30-16-14-23)19-7-5-4-6-8-19/h4-12,18H,13-17H2,1-3H3,(H,24,26)/t18-/m0/s1
InChIKeyPPDUTTSAMZYTKX-SFHVURJKSA-N
XLogP2.71
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.57
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S)-2-(4-methoxy-N-methylsulfonylanilino)-N-[(4-phenyloxan-4-yl)methyl]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

(2R)-2-(4-methoxy-N-methylsulfonylanilino)-N-[(2S)-2-phenylpropyl]propanamide
CID 125057687
1-[1-(4-methoxyphenyl)-2-methylpropyl]-3-[(4-phenyloxan-4-yl)methyl]urea
CID 55794290
N-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-2-phenyl-2-phenylsulfanylacetamide
CID 60578416
2-amino-N-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-3-methylpentanamide
CID 119750018
(2S)-2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-[(4-phenyloxan-4-yl)methyl]butanamide
CID 100745119
4-(4-ethoxy-N-methylsulfonylanilino)-N-[(4-phenyloxan-4-yl)methyl]butanamide
CID 100602099
2-(4-methoxy-N-methylsulfonylanilino)-N-(naphthalen-2-ylmethyl)propanamide
CID 133218780
(2R)-2-(4-methoxy-N-methylsulfonylanilino)-N-[(1R)-1-phenylethyl]propanamide
CID 42563634
N-[(4-phenyloxan-4-yl)methyl]-2-phenylsulfanylpropanamide
CID 133210947
N-(1-hydrazinyl-1-oxopropan-2-yl)-N-(4-methoxyphenyl)methanesulfonamide
CID 91671599
2-(4-chloro-N-methylsulfonylanilino)-N-[2-(4-methoxyphenyl)ethyl]propanamide
CID 4214527
N-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-3-phenylpropanamide
CID 27448950

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-methoxy-N-methylsulfonylanilino)-N-[(4-phenyloxan-4-yl)methyl]propanamide?
The IUPAC name of (2S)-2-(4-methoxy-N-methylsulfonylanilino)-N-[(4-phenyloxan-4-yl)methyl]propanamide (CID 100718161) is (2S)-2-(4-methoxy-N-methylsulfonylanilino)-N-[(4-phenyloxan-4-yl)methyl]propanamide.
What is the SMILES notation for (2S)-2-(4-methoxy-N-methylsulfonylanilino)-N-[(4-phenyloxan-4-yl)methyl]propanamide?
The canonical SMILES for (2S)-2-(4-methoxy-N-methylsulfonylanilino)-N-[(4-phenyloxan-4-yl)methyl]propanamide is COc1ccc(N([C@@H](C)C(=O)NCC2(c3ccccc3)CCOCC2)S(C)(=O)=O)cc1.
What is the InChIKey of (2S)-2-(4-methoxy-N-methylsulfonylanilino)-N-[(4-phenyloxan-4-yl)methyl]propanamide?
The InChIKey is PPDUTTSAMZYTKX-SFHVURJKSA-N. The full InChI is InChI=1S/C23H30N2O5S/c1-18(25(31(3,27)28)20-9-11-21(29-2)12-10-20)22(26)24-17-23(13-15-30-16-14-23)19-7-5-4-6-8-19/h4-12,18H,13-17H2,1-3H3,(H,24,26)/t18-/m0/s1.
What are the key properties of (2S)-2-(4-methoxy-N-methylsulfonylanilino)-N-[(4-phenyloxan-4-yl)methyl]propanamide?
(2S)-2-(4-methoxy-N-methylsulfonylanilino)-N-[(4-phenyloxan-4-yl)methyl]propanamide has a molecular weight of 446.57 g/mol, XLogP of 2.71, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-methoxy-N-methylsulfonylanilino)-N-[(4-phenyloxan-4-yl)methyl]propanamide is sourced from PubChem (CID 100718161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).