(S)-N-[(2-amino-5-bromophenyl)-phenylmethyl]-N,2-dimethylpropane-2-sulfinamide

C18H23BrN2OS — CID 163692464

IUPAC(S)-N-[(2-amino-5-bromophenyl)-phenylmethyl]-N,2-dimethylpropane-2-sulfinamide
SMILESCN(C(c1ccccc1)c1cc(Br)ccc1N)[S@@](=O)C(C)(C)C
InChIInChI=1S/C18H23BrN2OS/c1-18(2,3)23(22)21(4)17(13-8-6-5-7-9-13)15-12-14(19)10-11-16(15)20/h5-12,17H,20H2,1-4H3/t17?,23-/m0/s1
InChIKeyJUCZLAZPLFDCMQ-VXLWULRPSA-N
MW395.37 g/mol
LogP4.51
Rot. Bonds4

About (S)-N-[(2-amino-5-bromophenyl)-phenylmethyl]-N,2-dimethylpropane-2-sulfinamide

(S)-N-[(2-amino-5-bromophenyl)-phenylmethyl]-N,2-dimethylpropane-2-sulfinamide (PubChem CID 163692464) has the molecular formula C18H23BrN2OS and a molecular weight of 395.37 g/mol. Its IUPAC name is (S)-N-[(2-amino-5-bromophenyl)-phenylmethyl]-N,2-dimethylpropane-2-sulfinamide.

Molecular Properties

Compound Name(S)-N-[(2-amino-5-bromophenyl)-phenylmethyl]-N,2-dimethylpropane-2-sulfinamide
PubChem CID163692464
Molecular FormulaC18H23BrN2OS
Molecular Weight395.37 g/mol
Exact Mass394.07
IUPAC Name(S)-N-[(2-amino-5-bromophenyl)-phenylmethyl]-N,2-dimethylpropane-2-sulfinamide
SMILESCN(C(c1ccccc1)c1cc(Br)ccc1N)[S@@](=O)C(C)(C)C
InChIInChI=1S/C18H23BrN2OS/c1-18(2,3)23(22)21(4)17(13-8-6-5-7-9-13)15-12-14(19)10-11-16(15)20/h5-12,17H,20H2,1-4H3/t17?,23-/m0/s1
InChIKeyJUCZLAZPLFDCMQ-VXLWULRPSA-N
XLogP4.51
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.37
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze (S)-N-[(2-amino-5-bromophenyl)-phenylmethyl]-N,2-dimethylpropane-2-sulfinamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (S)-N-[(2-amino-5-bromophenyl)-phenylmethyl]-N,2-dimethylpropane-2-sulfinamide?
The IUPAC name of (S)-N-[(2-amino-5-bromophenyl)-phenylmethyl]-N,2-dimethylpropane-2-sulfinamide (CID 163692464) is (S)-N-[(2-amino-5-bromophenyl)-phenylmethyl]-N,2-dimethylpropane-2-sulfinamide.
What is the SMILES notation for (S)-N-[(2-amino-5-bromophenyl)-phenylmethyl]-N,2-dimethylpropane-2-sulfinamide?
The canonical SMILES for (S)-N-[(2-amino-5-bromophenyl)-phenylmethyl]-N,2-dimethylpropane-2-sulfinamide is CN(C(c1ccccc1)c1cc(Br)ccc1N)[S@@](=O)C(C)(C)C.
What is the InChIKey of (S)-N-[(2-amino-5-bromophenyl)-phenylmethyl]-N,2-dimethylpropane-2-sulfinamide?
The InChIKey is JUCZLAZPLFDCMQ-VXLWULRPSA-N. The full InChI is InChI=1S/C18H23BrN2OS/c1-18(2,3)23(22)21(4)17(13-8-6-5-7-9-13)15-12-14(19)10-11-16(15)20/h5-12,17H,20H2,1-4H3/t17?,23-/m0/s1.
What are the key properties of (S)-N-[(2-amino-5-bromophenyl)-phenylmethyl]-N,2-dimethylpropane-2-sulfinamide?
(S)-N-[(2-amino-5-bromophenyl)-phenylmethyl]-N,2-dimethylpropane-2-sulfinamide has a molecular weight of 395.37 g/mol, XLogP of 4.51, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-N-[(2-amino-5-bromophenyl)-phenylmethyl]-N,2-dimethylpropane-2-sulfinamide is sourced from PubChem (CID 163692464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).