(5aS,10bR)-1-[(4-methylphenyl)methyl]-4,5a,6,10b-tetrahydro-3H-indeno[1,2-f][1,4,5]oxathiazepine 2,2-dioxide

C19H21NO3S — CID 24789330

IUPAC(5aS,10bR)-1-[(4-methylphenyl)methyl]-4,5a,6,10b-tetrahydro-3H-indeno[1,2-f][1,4,5]oxathiazepine 2,2-dioxide
SMILESCc1ccc(CN2[C@@H]3c4ccccc4C[C@@H]3OCCS2(=O)=O)cc1
InChIInChI=1S/C19H21NO3S/c1-14-6-8-15(9-7-14)13-20-19-17-5-3-2-4-16(17)12-18(19)23-10-11-24(20,21)22/h2-9,18-19H,10-13H2,1H3/t18-,19+/m0/s1
InChIKeyIQNVIPOWVZRJKQ-RBUKOAKNSA-N
MW343.45 g/mol
LogP2.82
Rot. Bonds2

About (5aS,10bR)-1-[(4-methylphenyl)methyl]-4,5a,6,10b-tetrahydro-3H-indeno[1,2-f][1,4,5]oxathiazepine 2,2-dioxide

(5aS,10bR)-1-[(4-methylphenyl)methyl]-4,5a,6,10b-tetrahydro-3H-indeno[1,2-f][1,4,5]oxathiazepine 2,2-dioxide (PubChem CID 24789330) has the molecular formula C19H21NO3S and a molecular weight of 343.45 g/mol. Its IUPAC name is (5aS,10bR)-1-[(4-methylphenyl)methyl]-4,5a,6,10b-tetrahydro-3H-indeno[1,2-f][1,4,5]oxathiazepine 2,2-dioxide.

Molecular Properties

Compound Name(5aS,10bR)-1-[(4-methylphenyl)methyl]-4,5a,6,10b-tetrahydro-3H-indeno[1,2-f][1,4,5]oxathiazepine 2,2-dioxide
PubChem CID24789330
Molecular FormulaC19H21NO3S
Molecular Weight343.45 g/mol
Exact Mass343.12
IUPAC Name(5aS,10bR)-1-[(4-methylphenyl)methyl]-4,5a,6,10b-tetrahydro-3H-indeno[1,2-f][1,4,5]oxathiazepine 2,2-dioxide
SMILESCc1ccc(CN2[C@@H]3c4ccccc4C[C@@H]3OCCS2(=O)=O)cc1
InChIInChI=1S/C19H21NO3S/c1-14-6-8-15(9-7-14)13-20-19-17-5-3-2-4-16(17)12-18(19)23-10-11-24(20,21)22/h2-9,18-19H,10-13H2,1H3/t18-,19+/m0/s1
InChIKeyIQNVIPOWVZRJKQ-RBUKOAKNSA-N
XLogP2.82
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(5aS,10bR)-1-[(3-chlorophenyl)methyl]-4,5a,6,10b-tetrahydro-3H-indeno[1,2-f][1,4,5]oxathiazepine 2,2-dioxide
CID 24789310
(5aS,10bR)-1-[(2-bromophenyl)methyl]-4,5a,6,10b-tetrahydro-3H-indeno[1,2-f][1,4,5]oxathiazepine 2,2-dioxide
CID 24789421
(5aS,10bR)-1-[(4-chlorophenyl)methyl]-4,5a,6,10b-tetrahydro-3H-indeno[1,2-f][1,4,5]oxathiazepine 2,2-dioxide
CID 24789458
(5aS,10bR)-1-[(4-fluorophenyl)methyl]-4,5a,6,10b-tetrahydro-3H-indeno[1,2-f][1,4,5]oxathiazepine 2,2-dioxide
CID 24793733
(5aS,10bR)-1-[(2-fluorophenyl)methyl]-4,5a,6,10b-tetrahydro-3H-indeno[1,2-f][1,4,5]oxathiazepine 2,2-dioxide
CID 24793761
(6S)-5-[(4-methylphenyl)methyl]-6-phenyl-1,4,5-oxathiazepane 4,4-dioxide
CID 24789389
(5aS,10bR)-1-[(2-methylphenyl)methyl]-4,5a,6,10b-tetrahydro-3H-indeno[1,2-f][1,4,5]oxathiazepine 2,2-dioxide
CID 24789376
(5aS,10bR)-1-benzyl-4,5a,6,10b-tetrahydro-3H-indeno[1,2-f][1,4,5]oxathiazepine 2,2-dioxide
CID 24789396
(5aS,10bR)-1-[(3-fluorophenyl)methyl]-4,5a,6,10b-tetrahydro-3H-indeno[1,2-f][1,4,5]oxathiazepine 2,2-dioxide
CID 24789465
(5aS,10bR)-1-[[3-(trifluoromethyl)phenyl]methyl]-4,5a,6,10b-tetrahydro-3H-indeno[1,2-f][1,4,5]oxathiazepine 2,2-dioxide
CID 24793513
1-[[3-(trifluoromethyl)phenyl]methyl]-4,5a,6,10b-tetrahydro-3H-indeno[1,2-f][1,4,5]oxathiazepine 2,2-dioxide
CID 73756345
1-[(2-fluorophenyl)methyl]-4,5a,6,10b-tetrahydro-3H-indeno[1,2-f][1,4,5]oxathiazepine 2,2-dioxide
CID 73759285

Frequently Asked Questions

What is the IUPAC name of (5aS,10bR)-1-[(4-methylphenyl)methyl]-4,5a,6,10b-tetrahydro-3H-indeno[1,2-f][1,4,5]oxathiazepine 2,2-dioxide?
The IUPAC name of (5aS,10bR)-1-[(4-methylphenyl)methyl]-4,5a,6,10b-tetrahydro-3H-indeno[1,2-f][1,4,5]oxathiazepine 2,2-dioxide (CID 24789330) is (5aS,10bR)-1-[(4-methylphenyl)methyl]-4,5a,6,10b-tetrahydro-3H-indeno[1,2-f][1,4,5]oxathiazepine 2,2-dioxide.
What is the SMILES notation for (5aS,10bR)-1-[(4-methylphenyl)methyl]-4,5a,6,10b-tetrahydro-3H-indeno[1,2-f][1,4,5]oxathiazepine 2,2-dioxide?
The canonical SMILES for (5aS,10bR)-1-[(4-methylphenyl)methyl]-4,5a,6,10b-tetrahydro-3H-indeno[1,2-f][1,4,5]oxathiazepine 2,2-dioxide is Cc1ccc(CN2[C@@H]3c4ccccc4C[C@@H]3OCCS2(=O)=O)cc1.
What is the InChIKey of (5aS,10bR)-1-[(4-methylphenyl)methyl]-4,5a,6,10b-tetrahydro-3H-indeno[1,2-f][1,4,5]oxathiazepine 2,2-dioxide?
The InChIKey is IQNVIPOWVZRJKQ-RBUKOAKNSA-N. The full InChI is InChI=1S/C19H21NO3S/c1-14-6-8-15(9-7-14)13-20-19-17-5-3-2-4-16(17)12-18(19)23-10-11-24(20,21)22/h2-9,18-19H,10-13H2,1H3/t18-,19+/m0/s1.
What are the key properties of (5aS,10bR)-1-[(4-methylphenyl)methyl]-4,5a,6,10b-tetrahydro-3H-indeno[1,2-f][1,4,5]oxathiazepine 2,2-dioxide?
(5aS,10bR)-1-[(4-methylphenyl)methyl]-4,5a,6,10b-tetrahydro-3H-indeno[1,2-f][1,4,5]oxathiazepine 2,2-dioxide has a molecular weight of 343.45 g/mol, XLogP of 2.82, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5aS,10bR)-1-[(4-methylphenyl)methyl]-4,5a,6,10b-tetrahydro-3H-indeno[1,2-f][1,4,5]oxathiazepine 2,2-dioxide is sourced from PubChem (CID 24789330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).