(S)-4-methyl-N-[(S)-(2-phenyl-1,3-dithian-2-yl)-(4-phenylphenyl)methyl]benzenesulfinamide

C30H29NOS3 — CID 11249327

IUPAC(S)-4-methyl-N-[(S)-(2-phenyl-1,3-dithian-2-yl)-(4-phenylphenyl)methyl]benzenesulfinamide
SMILESCc1ccc([S@](=O)N[C@@H](c2ccc(-c3ccccc3)cc2)C2(c3ccccc3)SCCCS2)cc1
InChIInChI=1S/C30H29NOS3/c1-23-13-19-28(20-14-23)35(32)31-29(26-17-15-25(16-18-26)24-9-4-2-5-10-24)30(33-21-8-22-34-30)27-11-6-3-7-12-27/h2-7,9-20,29,31H,8,21-22H2,1H3/t29-,35-/m0/s1
InChIKeyZHQCDAIPOKOBJP-YTWZBVJHSA-N
MW515.77 g/mol
LogP7.74
Rot. Bonds7

About (S)-4-methyl-N-[(S)-(2-phenyl-1,3-dithian-2-yl)-(4-phenylphenyl)methyl]benzenesulfinamide

(S)-4-methyl-N-[(S)-(2-phenyl-1,3-dithian-2-yl)-(4-phenylphenyl)methyl]benzenesulfinamide (PubChem CID 11249327) has the molecular formula C30H29NOS3 and a molecular weight of 515.77 g/mol. Its IUPAC name is (S)-4-methyl-N-[(S)-(2-phenyl-1,3-dithian-2-yl)-(4-phenylphenyl)methyl]benzenesulfinamide.

Molecular Properties

Compound Name(S)-4-methyl-N-[(S)-(2-phenyl-1,3-dithian-2-yl)-(4-phenylphenyl)methyl]benzenesulfinamide
PubChem CID11249327
Molecular FormulaC30H29NOS3
Molecular Weight515.77 g/mol
Exact Mass515.14
IUPAC Name(S)-4-methyl-N-[(S)-(2-phenyl-1,3-dithian-2-yl)-(4-phenylphenyl)methyl]benzenesulfinamide
SMILESCc1ccc([S@](=O)N[C@@H](c2ccc(-c3ccccc3)cc2)C2(c3ccccc3)SCCCS2)cc1
InChIInChI=1S/C30H29NOS3/c1-23-13-19-28(20-14-23)35(32)31-29(26-17-15-25(16-18-26)24-9-4-2-5-10-24)30(33-21-8-22-34-30)27-11-6-3-7-12-27/h2-7,9-20,29,31H,8,21-22H2,1H3/t29-,35-/m0/s1
InChIKeyZHQCDAIPOKOBJP-YTWZBVJHSA-N
XLogP7.74
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.77
LogP ≤ 57.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (S)-4-methyl-N-[(S)-(2-phenyl-1,3-dithian-2-yl)-(4-phenylphenyl)methyl]benzenesulfinamide?
The IUPAC name of (S)-4-methyl-N-[(S)-(2-phenyl-1,3-dithian-2-yl)-(4-phenylphenyl)methyl]benzenesulfinamide (CID 11249327) is (S)-4-methyl-N-[(S)-(2-phenyl-1,3-dithian-2-yl)-(4-phenylphenyl)methyl]benzenesulfinamide.
What is the SMILES notation for (S)-4-methyl-N-[(S)-(2-phenyl-1,3-dithian-2-yl)-(4-phenylphenyl)methyl]benzenesulfinamide?
The canonical SMILES for (S)-4-methyl-N-[(S)-(2-phenyl-1,3-dithian-2-yl)-(4-phenylphenyl)methyl]benzenesulfinamide is Cc1ccc([S@](=O)N[C@@H](c2ccc(-c3ccccc3)cc2)C2(c3ccccc3)SCCCS2)cc1.
What is the InChIKey of (S)-4-methyl-N-[(S)-(2-phenyl-1,3-dithian-2-yl)-(4-phenylphenyl)methyl]benzenesulfinamide?
The InChIKey is ZHQCDAIPOKOBJP-YTWZBVJHSA-N. The full InChI is InChI=1S/C30H29NOS3/c1-23-13-19-28(20-14-23)35(32)31-29(26-17-15-25(16-18-26)24-9-4-2-5-10-24)30(33-21-8-22-34-30)27-11-6-3-7-12-27/h2-7,9-20,29,31H,8,21-22H2,1H3/t29-,35-/m0/s1.
What are the key properties of (S)-4-methyl-N-[(S)-(2-phenyl-1,3-dithian-2-yl)-(4-phenylphenyl)methyl]benzenesulfinamide?
(S)-4-methyl-N-[(S)-(2-phenyl-1,3-dithian-2-yl)-(4-phenylphenyl)methyl]benzenesulfinamide has a molecular weight of 515.77 g/mol, XLogP of 7.74, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-4-methyl-N-[(S)-(2-phenyl-1,3-dithian-2-yl)-(4-phenylphenyl)methyl]benzenesulfinamide is sourced from PubChem (CID 11249327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).