(5aS,9aS)-1-[(2-methylphenyl)methyl]-3,4,5a,6,7,8,9,9a-octahydrobenzo[f][1,4,5]oxathiazepine 2,2-dioxide

C16H23NO3S — CID 53315629

IUPAC(5aS,9aS)-1-[(2-methylphenyl)methyl]-3,4,5a,6,7,8,9,9a-octahydrobenzo[f][1,4,5]oxathiazepine 2,2-dioxide
SMILESCc1ccccc1CN1[C@H]2CCCC[C@@H]2OCCS1(=O)=O
InChIInChI=1S/C16H23NO3S/c1-13-6-2-3-7-14(13)12-17-15-8-4-5-9-16(15)20-10-11-21(17,18)19/h2-3,6-7,15-16H,4-5,8-12H2,1H3/t15-,16-/m0/s1
InChIKeyJSHGGFYONQCMJS-HOTGVXAUSA-N
MW309.43 g/mol
LogP2.47
Rot. Bonds2

About (5aS,9aS)-1-[(2-methylphenyl)methyl]-3,4,5a,6,7,8,9,9a-octahydrobenzo[f][1,4,5]oxathiazepine 2,2-dioxide

(5aS,9aS)-1-[(2-methylphenyl)methyl]-3,4,5a,6,7,8,9,9a-octahydrobenzo[f][1,4,5]oxathiazepine 2,2-dioxide (PubChem CID 53315629) has the molecular formula C16H23NO3S and a molecular weight of 309.43 g/mol. Its IUPAC name is (5aS,9aS)-1-[(2-methylphenyl)methyl]-3,4,5a,6,7,8,9,9a-octahydrobenzo[f][1,4,5]oxathiazepine 2,2-dioxide.

Molecular Properties

Compound Name(5aS,9aS)-1-[(2-methylphenyl)methyl]-3,4,5a,6,7,8,9,9a-octahydrobenzo[f][1,4,5]oxathiazepine 2,2-dioxide
PubChem CID53315629
Molecular FormulaC16H23NO3S
Molecular Weight309.43 g/mol
Exact Mass309.14
IUPAC Name(5aS,9aS)-1-[(2-methylphenyl)methyl]-3,4,5a,6,7,8,9,9a-octahydrobenzo[f][1,4,5]oxathiazepine 2,2-dioxide
SMILESCc1ccccc1CN1[C@H]2CCCC[C@@H]2OCCS1(=O)=O
InChIInChI=1S/C16H23NO3S/c1-13-6-2-3-7-14(13)12-17-15-8-4-5-9-16(15)20-10-11-21(17,18)19/h2-3,6-7,15-16H,4-5,8-12H2,1H3/t15-,16-/m0/s1
InChIKeyJSHGGFYONQCMJS-HOTGVXAUSA-N
XLogP2.47
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.43
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (5aS,9aS)-1-[(2-methylphenyl)methyl]-3,4,5a,6,7,8,9,9a-octahydrobenzo[f][1,4,5]oxathiazepine 2,2-dioxide with MolForge

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Related Compounds

6-ethyl-5-[(2-methylphenyl)methyl]-1,4,5-oxathiazepane 4,4-dioxide
CID 24816502
(6S)-6-benzyl-5-[(2-methylphenyl)methyl]-1,4,5-oxathiazepane 4,4-dioxide
CID 24747623
4-[(2-methylphenyl)methylsulfonyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
CID 110314594
3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl-(2-methylphenyl)methanone
CID 128946457
(1S,11S)-14-[(2-methylphenyl)methyl]-10-(2-methylpropyl)-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-triene 9,9-dioxide
CID 97441288
(4aS,9aS)-7-[(2-methylphenyl)methyl]-4-propan-2-yl-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one
CID 134806492
(4aS,7S,7aR)-7-methoxy-4-[(2-methylphenyl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 97365748
N-[2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)ethyl]-2-methylaniline
CID 62557391
[4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)-3-methylphenyl]methanamine
CID 114478734
1-[(2-methylphenyl)methyl]-3a,4,5,6,7,7a-hexahydro-[1,3]oxazolo[5,4-c]pyridin-2-one
CID 115007163
N-cyclopentyl-1-[(2-methylphenyl)methyl]imidazol-2-amine
CID 106563131
(4aR,8aR)-4-benzyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
CID 86634407

Frequently Asked Questions

What is the IUPAC name of (5aS,9aS)-1-[(2-methylphenyl)methyl]-3,4,5a,6,7,8,9,9a-octahydrobenzo[f][1,4,5]oxathiazepine 2,2-dioxide?
The IUPAC name of (5aS,9aS)-1-[(2-methylphenyl)methyl]-3,4,5a,6,7,8,9,9a-octahydrobenzo[f][1,4,5]oxathiazepine 2,2-dioxide (CID 53315629) is (5aS,9aS)-1-[(2-methylphenyl)methyl]-3,4,5a,6,7,8,9,9a-octahydrobenzo[f][1,4,5]oxathiazepine 2,2-dioxide.
What is the SMILES notation for (5aS,9aS)-1-[(2-methylphenyl)methyl]-3,4,5a,6,7,8,9,9a-octahydrobenzo[f][1,4,5]oxathiazepine 2,2-dioxide?
The canonical SMILES for (5aS,9aS)-1-[(2-methylphenyl)methyl]-3,4,5a,6,7,8,9,9a-octahydrobenzo[f][1,4,5]oxathiazepine 2,2-dioxide is Cc1ccccc1CN1[C@H]2CCCC[C@@H]2OCCS1(=O)=O.
What is the InChIKey of (5aS,9aS)-1-[(2-methylphenyl)methyl]-3,4,5a,6,7,8,9,9a-octahydrobenzo[f][1,4,5]oxathiazepine 2,2-dioxide?
The InChIKey is JSHGGFYONQCMJS-HOTGVXAUSA-N. The full InChI is InChI=1S/C16H23NO3S/c1-13-6-2-3-7-14(13)12-17-15-8-4-5-9-16(15)20-10-11-21(17,18)19/h2-3,6-7,15-16H,4-5,8-12H2,1H3/t15-,16-/m0/s1.
What are the key properties of (5aS,9aS)-1-[(2-methylphenyl)methyl]-3,4,5a,6,7,8,9,9a-octahydrobenzo[f][1,4,5]oxathiazepine 2,2-dioxide?
(5aS,9aS)-1-[(2-methylphenyl)methyl]-3,4,5a,6,7,8,9,9a-octahydrobenzo[f][1,4,5]oxathiazepine 2,2-dioxide has a molecular weight of 309.43 g/mol, XLogP of 2.47, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5aS,9aS)-1-[(2-methylphenyl)methyl]-3,4,5a,6,7,8,9,9a-octahydrobenzo[f][1,4,5]oxathiazepine 2,2-dioxide is sourced from PubChem (CID 53315629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).