3-[[(S)-methylsulfinyl]methyl]-N-[(3S)-3-phenylbutyl]aniline

C18H23NOS — CID 99840692

IUPAC3-[[(S)-methylsulfinyl]methyl]-N-[(3S)-3-phenylbutyl]aniline
SMILESC[C@@H](CCNc1cccc(C[S@](C)=O)c1)c1ccccc1
InChIInChI=1S/C18H23NOS/c1-15(17-8-4-3-5-9-17)11-12-19-18-10-6-7-16(13-18)14-21(2)20/h3-10,13,15,19H,11-12,14H2,1-2H3/t15-,21-/m0/s1
InChIKeyKSZOQZODLVGVSG-BTYIYWSLSA-N
MW301.46 g/mol
LogP4.17
Rot. Bonds7

About 3-[[(S)-methylsulfinyl]methyl]-N-[(3S)-3-phenylbutyl]aniline

3-[[(S)-methylsulfinyl]methyl]-N-[(3S)-3-phenylbutyl]aniline (PubChem CID 99840692) has the molecular formula C18H23NOS and a molecular weight of 301.46 g/mol. Its IUPAC name is 3-[[(S)-methylsulfinyl]methyl]-N-[(3S)-3-phenylbutyl]aniline.

Molecular Properties

Compound Name3-[[(S)-methylsulfinyl]methyl]-N-[(3S)-3-phenylbutyl]aniline
PubChem CID99840692
Molecular FormulaC18H23NOS
Molecular Weight301.46 g/mol
Exact Mass301.15
IUPAC Name3-[[(S)-methylsulfinyl]methyl]-N-[(3S)-3-phenylbutyl]aniline
SMILESC[C@@H](CCNc1cccc(C[S@](C)=O)c1)c1ccccc1
InChIInChI=1S/C18H23NOS/c1-15(17-8-4-3-5-9-17)11-12-19-18-10-6-7-16(13-18)14-21(2)20/h3-10,13,15,19H,11-12,14H2,1-2H3/t15-,21-/m0/s1
InChIKeyKSZOQZODLVGVSG-BTYIYWSLSA-N
XLogP4.17
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.46
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-[[(S)-methylsulfinyl]methyl]-N-[(3S)-3-phenylbutyl]aniline 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

3-amino-2-methyl-N-[3-(methylsulfinylmethyl)phenyl]-3-phenylpropanamide;hydrochloride
CID 119790386
3-(methylsulfinylmethyl)-N-pentan-2-ylaniline
CID 115929376
4-N-(3-phenylbutyl)benzene-1,2,4-triamine
CID 106750765
3-fluoro-4-methyl-N-(3-phenylbutyl)aniline
CID 63422940
2,6-dichloro-4-(3-phenylbutylamino)phenol
CID 107679289
N-[(1-benzylpyrazol-4-yl)methyl]-3-[[(R)-methylsulfinyl]methyl]aniline
CID 97236747
4-methoxy-N-(3-phenylbutyl)aniline
CID 15317290
2,6-dichloro-N-(3-phenylbutyl)aniline
CID 65469702
N-[(5-bromothiophen-2-yl)methyl]-3-(methylsulfinylmethyl)aniline
CID 75385435
N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-3-[[(S)-methylsulfinyl]methyl]aniline
CID 97236765
3-(3-methylsulfinylbutylamino)benzoic acid
CID 102823395
tert-butyl N-[3-(methylsulfinylmethyl)phenyl]carbamate
CID 169088988

Frequently Asked Questions

What is the IUPAC name of 3-[[(S)-methylsulfinyl]methyl]-N-[(3S)-3-phenylbutyl]aniline?
The IUPAC name of 3-[[(S)-methylsulfinyl]methyl]-N-[(3S)-3-phenylbutyl]aniline (CID 99840692) is 3-[[(S)-methylsulfinyl]methyl]-N-[(3S)-3-phenylbutyl]aniline.
What is the SMILES notation for 3-[[(S)-methylsulfinyl]methyl]-N-[(3S)-3-phenylbutyl]aniline?
The canonical SMILES for 3-[[(S)-methylsulfinyl]methyl]-N-[(3S)-3-phenylbutyl]aniline is C[C@@H](CCNc1cccc(C[S@](C)=O)c1)c1ccccc1.
What is the InChIKey of 3-[[(S)-methylsulfinyl]methyl]-N-[(3S)-3-phenylbutyl]aniline?
The InChIKey is KSZOQZODLVGVSG-BTYIYWSLSA-N. The full InChI is InChI=1S/C18H23NOS/c1-15(17-8-4-3-5-9-17)11-12-19-18-10-6-7-16(13-18)14-21(2)20/h3-10,13,15,19H,11-12,14H2,1-2H3/t15-,21-/m0/s1.
What are the key properties of 3-[[(S)-methylsulfinyl]methyl]-N-[(3S)-3-phenylbutyl]aniline?
3-[[(S)-methylsulfinyl]methyl]-N-[(3S)-3-phenylbutyl]aniline has a molecular weight of 301.46 g/mol, XLogP of 4.17, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(S)-methylsulfinyl]methyl]-N-[(3S)-3-phenylbutyl]aniline is sourced from PubChem (CID 99840692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).