(2S)-2-[[(S)-tert-butylsulfinyl]amino]-2-(2-fluorophenyl)-N-[(4-methoxyphenyl)methyl]-N-methyl-3-phenylmethoxypropane-1-sulfonamide

C29H37FN2O5S2 — CID 125497387

IUPAC(2S)-2-[[(S)-tert-butylsulfinyl]amino]-2-(2-fluorophenyl)-N-[(4-methoxyphenyl)methyl]-N-methyl-3-phenylmethoxypropane-1-sulfonamide
SMILESCOc1ccc(CN(C)S(=O)(=O)C[C@](COCc2ccccc2)(N[S@@](=O)C(C)(C)C)c2ccccc2F)cc1
InChIInChI=1S/C29H37FN2O5S2/c1-28(2,3)38(33)31-29(26-13-9-10-14-27(26)30,21-37-20-24-11-7-6-8-12-24)22-39(34,35)32(4)19-23-15-17-25(36-5)18-16-23/h6-18,31H,19-22H2,1-5H3/t29-,38-/m0/s1
InChIKeyKMHWFZGLUCIJMS-HTOJEEBVSA-N
MW576.76 g/mol
LogP4.76
Rot. Bonds13

About (2S)-2-[[(S)-tert-butylsulfinyl]amino]-2-(2-fluorophenyl)-N-[(4-methoxyphenyl)methyl]-N-methyl-3-phenylmethoxypropane-1-sulfonamide

(2S)-2-[[(S)-tert-butylsulfinyl]amino]-2-(2-fluorophenyl)-N-[(4-methoxyphenyl)methyl]-N-methyl-3-phenylmethoxypropane-1-sulfonamide (PubChem CID 125497387) has the molecular formula C29H37FN2O5S2 and a molecular weight of 576.76 g/mol. Its IUPAC name is (2S)-2-[[(S)-tert-butylsulfinyl]amino]-2-(2-fluorophenyl)-N-[(4-methoxyphenyl)methyl]-N-methyl-3-phenylmethoxypropane-1-sulfonamide.

Molecular Properties

Compound Name(2S)-2-[[(S)-tert-butylsulfinyl]amino]-2-(2-fluorophenyl)-N-[(4-methoxyphenyl)methyl]-N-methyl-3-phenylmethoxypropane-1-sulfonamide
PubChem CID125497387
Molecular FormulaC29H37FN2O5S2
Molecular Weight576.76 g/mol
Exact Mass576.21
IUPAC Name(2S)-2-[[(S)-tert-butylsulfinyl]amino]-2-(2-fluorophenyl)-N-[(4-methoxyphenyl)methyl]-N-methyl-3-phenylmethoxypropane-1-sulfonamide
SMILESCOc1ccc(CN(C)S(=O)(=O)C[C@](COCc2ccccc2)(N[S@@](=O)C(C)(C)C)c2ccccc2F)cc1
InChIInChI=1S/C29H37FN2O5S2/c1-28(2,3)38(33)31-29(26-13-9-10-14-27(26)30,21-37-20-24-11-7-6-8-12-24)22-39(34,35)32(4)19-23-15-17-25(36-5)18-16-23/h6-18,31H,19-22H2,1-5H3/t29-,38-/m0/s1
InChIKeyKMHWFZGLUCIJMS-HTOJEEBVSA-N
XLogP4.76
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.76
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[[(S)-tert-butylsulfinyl]amino]-2-(2-fluorophenyl)-N-[(4-methoxyphenyl)methyl]-N-methyl-3-phenylmethoxypropane-1-sulfonamide 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

2-(tert-butylsulfinylamino)-2-(2-fluorophenyl)-N-[(4-methoxyphenyl)methyl]-N-methyl-5-phenylmethoxypentane-1-sulfonamide
CID 129202055
3-(2-fluorophenyl)-1-hydroxy-N-[1-(4-methoxyphenyl)ethyl]-N-methyl-3-(4-methyl-1,3-dioxetan-2-yl)-4-phenylmethoxybutane-2-sulfonamide
CID 70855573
N-benzyl-3-[(4-methoxyphenyl)methoxy]-N-methylpropan-1-amine
CID 14909645
3-[(4-methoxyphenyl)methoxy]-2,2-dimethylpropane-1-sulfonamide
CID 64999486
3-amino-N-[(4-methoxyphenyl)methyl]-N-methylpropane-1-sulfonamide
CID 61418218
1-(4-methoxyphenyl)-N-methyl-N-(methylsulfonimidoyl)methanamine
CID 118673841
(4-methoxyphenyl)methyl (2S,3R)-2-benzyl-3-(tert-butylsulfinylamino)pentanoate
CID 101209671
2-amino-N-[(4-methoxyphenyl)methyl]-N-methylbenzenesulfonamide
CID 61108978
1-fluoro-2-[(4-methoxyphenyl)methoxymethyl]benzene
CID 145304623
N-[2-(2-fluorophenyl)propan-2-yl]-4-methoxybenzenesulfonamide
CID 110445897
4-methoxy-N-methyl-N-[(2S)-2-methyl-1-phenylmethoxybut-3-en-2-yl]aniline
CID 134945985
N-[(2R,3R)-2-(2-fluorophenyl)-4-hydroxy-3-(2,2,2-trifluoroethoxy)butan-2-yl]-2-methylpropane-2-sulfinamide
CID 70815826

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(S)-tert-butylsulfinyl]amino]-2-(2-fluorophenyl)-N-[(4-methoxyphenyl)methyl]-N-methyl-3-phenylmethoxypropane-1-sulfonamide?
The IUPAC name of (2S)-2-[[(S)-tert-butylsulfinyl]amino]-2-(2-fluorophenyl)-N-[(4-methoxyphenyl)methyl]-N-methyl-3-phenylmethoxypropane-1-sulfonamide (CID 125497387) is (2S)-2-[[(S)-tert-butylsulfinyl]amino]-2-(2-fluorophenyl)-N-[(4-methoxyphenyl)methyl]-N-methyl-3-phenylmethoxypropane-1-sulfonamide.
What is the SMILES notation for (2S)-2-[[(S)-tert-butylsulfinyl]amino]-2-(2-fluorophenyl)-N-[(4-methoxyphenyl)methyl]-N-methyl-3-phenylmethoxypropane-1-sulfonamide?
The canonical SMILES for (2S)-2-[[(S)-tert-butylsulfinyl]amino]-2-(2-fluorophenyl)-N-[(4-methoxyphenyl)methyl]-N-methyl-3-phenylmethoxypropane-1-sulfonamide is COc1ccc(CN(C)S(=O)(=O)C[C@](COCc2ccccc2)(N[S@@](=O)C(C)(C)C)c2ccccc2F)cc1.
What is the InChIKey of (2S)-2-[[(S)-tert-butylsulfinyl]amino]-2-(2-fluorophenyl)-N-[(4-methoxyphenyl)methyl]-N-methyl-3-phenylmethoxypropane-1-sulfonamide?
The InChIKey is KMHWFZGLUCIJMS-HTOJEEBVSA-N. The full InChI is InChI=1S/C29H37FN2O5S2/c1-28(2,3)38(33)31-29(26-13-9-10-14-27(26)30,21-37-20-24-11-7-6-8-12-24)22-39(34,35)32(4)19-23-15-17-25(36-5)18-16-23/h6-18,31H,19-22H2,1-5H3/t29-,38-/m0/s1.
What are the key properties of (2S)-2-[[(S)-tert-butylsulfinyl]amino]-2-(2-fluorophenyl)-N-[(4-methoxyphenyl)methyl]-N-methyl-3-phenylmethoxypropane-1-sulfonamide?
(2S)-2-[[(S)-tert-butylsulfinyl]amino]-2-(2-fluorophenyl)-N-[(4-methoxyphenyl)methyl]-N-methyl-3-phenylmethoxypropane-1-sulfonamide has a molecular weight of 576.76 g/mol, XLogP of 4.76, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(S)-tert-butylsulfinyl]amino]-2-(2-fluorophenyl)-N-[(4-methoxyphenyl)methyl]-N-methyl-3-phenylmethoxypropane-1-sulfonamide is sourced from PubChem (CID 125497387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).