(3S)-2-benzyl-5-tert-butyl-3-[(2-methylphenyl)methyl]-1,2,5-thiadiazolidine 1,1-dioxide

C21H28N2O2S — CID 134955803

IUPAC(3S)-2-benzyl-5-tert-butyl-3-[(2-methylphenyl)methyl]-1,2,5-thiadiazolidine 1,1-dioxide
SMILESCc1ccccc1C[C@H]1CN(C(C)(C)C)S(=O)(=O)N1Cc1ccccc1
InChIInChI=1S/C21H28N2O2S/c1-17-10-8-9-13-19(17)14-20-16-23(21(2,3)4)26(24,25)22(20)15-18-11-6-5-7-12-18/h5-13,20H,14-16H2,1-4H3/t20-/m0/s1
InChIKeyXMUHOTRJVNVFAO-FQEVSTJZSA-N
MW372.53 g/mol
LogP3.77
Rot. Bonds4

About (3S)-2-benzyl-5-tert-butyl-3-[(2-methylphenyl)methyl]-1,2,5-thiadiazolidine 1,1-dioxide

(3S)-2-benzyl-5-tert-butyl-3-[(2-methylphenyl)methyl]-1,2,5-thiadiazolidine 1,1-dioxide (PubChem CID 134955803) has the molecular formula C21H28N2O2S and a molecular weight of 372.53 g/mol. Its IUPAC name is (3S)-2-benzyl-5-tert-butyl-3-[(2-methylphenyl)methyl]-1,2,5-thiadiazolidine 1,1-dioxide.

Molecular Properties

Compound Name(3S)-2-benzyl-5-tert-butyl-3-[(2-methylphenyl)methyl]-1,2,5-thiadiazolidine 1,1-dioxide
PubChem CID134955803
Molecular FormulaC21H28N2O2S
Molecular Weight372.53 g/mol
Exact Mass372.19
IUPAC Name(3S)-2-benzyl-5-tert-butyl-3-[(2-methylphenyl)methyl]-1,2,5-thiadiazolidine 1,1-dioxide
SMILESCc1ccccc1C[C@H]1CN(C(C)(C)C)S(=O)(=O)N1Cc1ccccc1
InChIInChI=1S/C21H28N2O2S/c1-17-10-8-9-13-19(17)14-20-16-23(21(2,3)4)26(24,25)22(20)15-18-11-6-5-7-12-18/h5-13,20H,14-16H2,1-4H3/t20-/m0/s1
InChIKeyXMUHOTRJVNVFAO-FQEVSTJZSA-N
XLogP3.77
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.53
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (3S)-2-benzyl-5-tert-butyl-3-[(2-methylphenyl)methyl]-1,2,5-thiadiazolidine 1,1-dioxide 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

(3S)-2-benzyl-5-tert-butyl-3-[[4-(trifluoromethyl)phenyl]methyl]-1,2,5-thiadiazolidine 1,1-dioxide
CID 134955801
(6S)-6-benzyl-5-[(2-methylphenyl)methyl]-1,4,5-oxathiazepane 4,4-dioxide
CID 24747623
1-benzyl-2,6-dimethyl-4-[(2-methylphenyl)methylsulfonyl]piperazine
CID 110393933
(3S)-2-benzyl-3-(2-methylpropyl)thiazetidine 1,1-dioxide
CID 131857515
tert-butyl 3-[(2-methylphenyl)methyl]azetidine-1-carboxylate
CID 156785826
1-(1,4-dimethylpiperazin-2-yl)-3-(2-methylphenyl)propan-2-one
CID 115414554
tert-butyl 2,5-dibenzyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylate
CID 11200194
tert-butyl (2S)-2-benzyl-4-oxoazetidine-1-carboxylate
CID 95898027
1-[(2-methylphenyl)methyl]-2-oxoazetidine-3-carboxylic acid
CID 82472302
N-[1-benzyl-4-(2,2-dimethylpropanoylamino)pyrrolidin-3-yl]-2,2-dimethylpropanamide
CID 53431992
N-(1-tert-butylazetidin-3-yl)-2-phenylacetamide
CID 164918158
(4-benzylpiperazin-1-yl)-[1-[(2-methylphenyl)methyl]piperidin-4-yl]methanone
CID 45019515

Frequently Asked Questions

What is the IUPAC name of (3S)-2-benzyl-5-tert-butyl-3-[(2-methylphenyl)methyl]-1,2,5-thiadiazolidine 1,1-dioxide?
The IUPAC name of (3S)-2-benzyl-5-tert-butyl-3-[(2-methylphenyl)methyl]-1,2,5-thiadiazolidine 1,1-dioxide (CID 134955803) is (3S)-2-benzyl-5-tert-butyl-3-[(2-methylphenyl)methyl]-1,2,5-thiadiazolidine 1,1-dioxide.
What is the SMILES notation for (3S)-2-benzyl-5-tert-butyl-3-[(2-methylphenyl)methyl]-1,2,5-thiadiazolidine 1,1-dioxide?
The canonical SMILES for (3S)-2-benzyl-5-tert-butyl-3-[(2-methylphenyl)methyl]-1,2,5-thiadiazolidine 1,1-dioxide is Cc1ccccc1C[C@H]1CN(C(C)(C)C)S(=O)(=O)N1Cc1ccccc1.
What is the InChIKey of (3S)-2-benzyl-5-tert-butyl-3-[(2-methylphenyl)methyl]-1,2,5-thiadiazolidine 1,1-dioxide?
The InChIKey is XMUHOTRJVNVFAO-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H28N2O2S/c1-17-10-8-9-13-19(17)14-20-16-23(21(2,3)4)26(24,25)22(20)15-18-11-6-5-7-12-18/h5-13,20H,14-16H2,1-4H3/t20-/m0/s1.
What are the key properties of (3S)-2-benzyl-5-tert-butyl-3-[(2-methylphenyl)methyl]-1,2,5-thiadiazolidine 1,1-dioxide?
(3S)-2-benzyl-5-tert-butyl-3-[(2-methylphenyl)methyl]-1,2,5-thiadiazolidine 1,1-dioxide has a molecular weight of 372.53 g/mol, XLogP of 3.77, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-benzyl-5-tert-butyl-3-[(2-methylphenyl)methyl]-1,2,5-thiadiazolidine 1,1-dioxide is sourced from PubChem (CID 134955803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).