[(3R,4S)-4-benzamidothiolan-3-yl] [(3S,4R)-4-benzamidothiolan-3-yl] sulfite

C22H24N2O5S3 — CID 11891429

IUPAC[(3R,4S)-4-benzamidothiolan-3-yl] [(3S,4R)-4-benzamidothiolan-3-yl] sulfite
SMILESO=C(N[C@H]1CSC[C@H]1OS(=O)O[C@H]1CSC[C@H]1NC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C22H24N2O5S3/c25-21(15-7-3-1-4-8-15)23-17-11-30-13-19(17)28-32(27)29-20-14-31-12-18(20)24-22(26)16-9-5-2-6-10-16/h1-10,17-20H,11-14H2,(H,23,25)(H,24,26)/t17-,18+,19+,20-,32?
InChIKeyYXQMKFHJAJJFKR-RLAAVVQRSA-N
MW492.64 g/mol
LogP2.43
Rot. Bonds8

About [(3R,4S)-4-benzamidothiolan-3-yl] [(3S,4R)-4-benzamidothiolan-3-yl] sulfite

[(3R,4S)-4-benzamidothiolan-3-yl] [(3S,4R)-4-benzamidothiolan-3-yl] sulfite (PubChem CID 11891429) has the molecular formula C22H24N2O5S3 and a molecular weight of 492.64 g/mol. Its IUPAC name is [(3R,4S)-4-benzamidothiolan-3-yl] [(3S,4R)-4-benzamidothiolan-3-yl] sulfite.

Molecular Properties

Compound Name[(3R,4S)-4-benzamidothiolan-3-yl] [(3S,4R)-4-benzamidothiolan-3-yl] sulfite
PubChem CID11891429
Molecular FormulaC22H24N2O5S3
Molecular Weight492.64 g/mol
Exact Mass492.08
IUPAC Name[(3R,4S)-4-benzamidothiolan-3-yl] [(3S,4R)-4-benzamidothiolan-3-yl] sulfite
SMILESO=C(N[C@H]1CSC[C@H]1OS(=O)O[C@H]1CSC[C@H]1NC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C22H24N2O5S3/c25-21(15-7-3-1-4-8-15)23-17-11-30-13-19(17)28-32(27)29-20-14-31-12-18(20)24-22(26)16-9-5-2-6-10-16/h1-10,17-20H,11-14H2,(H,23,25)(H,24,26)/t17-,18+,19+,20-,32?
InChIKeyYXQMKFHJAJJFKR-RLAAVVQRSA-N
XLogP2.43
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.64
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-(2-benzamidocyclobutyl)benzamide
CID 58037122
N-(2-hydroxycyclopropyl)benzamide
CID 175468011
N-[(1S,2R)-2-phenylcyclopropyl]benzamide
CID 7350127
N-(cyclopropylcarbamothioyl)benzamide
CID 3620996
N-[(1R,2R)-2-hydroxycyclopentyl]benzamide
CID 36691439
N-(2-methylsulfinylcyclohexyl)benzamide
CID 134570678
N-(1-methyl-2,6-dioxopiperidin-4-yl)benzamide
CID 523504
N-(2,3-dihydro-1H-inden-2-yl)benzamide
CID 2823441
2-benzamidocyclopentane-1-carboxylic acid
CID 64812220
N-[(2R,3R)-3-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl]benzamide
CID 12878375
N-(2,4-dihydroxythiolan-3-yl)benzamide
CID 68577502
N-(2-amino-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-6-yl)benzamide;hydrochloride
CID 122180116

Frequently Asked Questions

What is the IUPAC name of [(3R,4S)-4-benzamidothiolan-3-yl] [(3S,4R)-4-benzamidothiolan-3-yl] sulfite?
The IUPAC name of [(3R,4S)-4-benzamidothiolan-3-yl] [(3S,4R)-4-benzamidothiolan-3-yl] sulfite (CID 11891429) is [(3R,4S)-4-benzamidothiolan-3-yl] [(3S,4R)-4-benzamidothiolan-3-yl] sulfite.
What is the SMILES notation for [(3R,4S)-4-benzamidothiolan-3-yl] [(3S,4R)-4-benzamidothiolan-3-yl] sulfite?
The canonical SMILES for [(3R,4S)-4-benzamidothiolan-3-yl] [(3S,4R)-4-benzamidothiolan-3-yl] sulfite is O=C(N[C@H]1CSC[C@H]1OS(=O)O[C@H]1CSC[C@H]1NC(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of [(3R,4S)-4-benzamidothiolan-3-yl] [(3S,4R)-4-benzamidothiolan-3-yl] sulfite?
The InChIKey is YXQMKFHJAJJFKR-RLAAVVQRSA-N. The full InChI is InChI=1S/C22H24N2O5S3/c25-21(15-7-3-1-4-8-15)23-17-11-30-13-19(17)28-32(27)29-20-14-31-12-18(20)24-22(26)16-9-5-2-6-10-16/h1-10,17-20H,11-14H2,(H,23,25)(H,24,26)/t17-,18+,19+,20-,32?.
What are the key properties of [(3R,4S)-4-benzamidothiolan-3-yl] [(3S,4R)-4-benzamidothiolan-3-yl] sulfite?
[(3R,4S)-4-benzamidothiolan-3-yl] [(3S,4R)-4-benzamidothiolan-3-yl] sulfite has a molecular weight of 492.64 g/mol, XLogP of 2.43, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S)-4-benzamidothiolan-3-yl] [(3S,4R)-4-benzamidothiolan-3-yl] sulfite is sourced from PubChem (CID 11891429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).