(4R)-4-methyl-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepine 1,1-dioxide

C9H11NO3S — CID 101043785

IUPAC(4R)-4-methyl-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepine 1,1-dioxide
SMILESC[C@@H]1CNS(=O)(=O)c2ccccc2O1
InChIInChI=1S/C9H11NO3S/c1-7-6-10-14(11,12)9-5-3-2-4-8(9)13-7/h2-5,7,10H,6H2,1H3/t7-/m1/s1
InChIKeyDSDAZNIRFKEUHN-SSDOTTSWSA-N
MW213.26 g/mol
LogP0.75
Rot. Bonds

About (4R)-4-methyl-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepine 1,1-dioxide

(4R)-4-methyl-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepine 1,1-dioxide (PubChem CID 101043785) has the molecular formula C9H11NO3S and a molecular weight of 213.26 g/mol. Its IUPAC name is (4R)-4-methyl-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepine 1,1-dioxide.

Molecular Properties

Compound Name(4R)-4-methyl-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepine 1,1-dioxide
PubChem CID101043785
Molecular FormulaC9H11NO3S
Molecular Weight213.26 g/mol
Exact Mass213.05
IUPAC Name(4R)-4-methyl-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepine 1,1-dioxide
SMILESC[C@@H]1CNS(=O)(=O)c2ccccc2O1
InChIInChI=1S/C9H11NO3S/c1-7-6-10-14(11,12)9-5-3-2-4-8(9)13-7/h2-5,7,10H,6H2,1H3/t7-/m1/s1
InChIKeyDSDAZNIRFKEUHN-SSDOTTSWSA-N
XLogP0.75
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.26
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (4R)-4-methyl-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepine 1,1-dioxide with MolForge

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Related Compounds

N-ethyl-2,5-dimethoxybenzenesulfonamide
CID 729552
N-cyclopropyl-4-ethoxybenzenesulfonamide
CID 848357
N-cycloheptyl-4-ethoxybenzenesulfonamide
CID 975925
2,5-dimethoxy-N-(2-methoxyethyl)benzenesulfonamide
CID 2931143
N-ethyl-4-{2-[(methylsulfonyl)amino]ethoxy}benzenesulfonamide
CID 1811202
2,5-Dimethoxy-N-(tetrahydro-furan-2-ylmethyl)-benzenesulfonamide
CID 2868443
N,N-diethyl-4-{2-[(methylsulfonyl)amino]ethoxy}benzenesulfonamide
CID 4919367
N-butyl-4-methoxybenzenesulfonamide
CID 2447451
(2-Methoxy-isopropyl)[(4-methoxyphenyl)sulfonyl]amine
CID 2904487
4-{2-[(methylsulfonyl)amino]ethoxy}-N-(2-phenoxyethyl)benzenesulfonamide
CID 4919376
2H-5,1,2-Benzoxathiazepine, 3,4-dihydro-, 1,1-dioxide
CID 69470608
(3S)-9-fluoro-3-(2-methylpropyl)-3,4-dihydro-2H-5,1lambda6,2-benzoxathiazepine 1,1-dioxide
CID 46902221

Frequently Asked Questions

What is the IUPAC name of (4R)-4-methyl-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepine 1,1-dioxide?
The IUPAC name of (4R)-4-methyl-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepine 1,1-dioxide (CID 101043785) is (4R)-4-methyl-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepine 1,1-dioxide.
What is the SMILES notation for (4R)-4-methyl-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepine 1,1-dioxide?
The canonical SMILES for (4R)-4-methyl-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepine 1,1-dioxide is C[C@@H]1CNS(=O)(=O)c2ccccc2O1.
What is the InChIKey of (4R)-4-methyl-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepine 1,1-dioxide?
The InChIKey is DSDAZNIRFKEUHN-SSDOTTSWSA-N. The full InChI is InChI=1S/C9H11NO3S/c1-7-6-10-14(11,12)9-5-3-2-4-8(9)13-7/h2-5,7,10H,6H2,1H3/t7-/m1/s1.
What are the key properties of (4R)-4-methyl-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepine 1,1-dioxide?
(4R)-4-methyl-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepine 1,1-dioxide has a molecular weight of 213.26 g/mol, XLogP of 0.75, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-methyl-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepine 1,1-dioxide is sourced from PubChem (CID 101043785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).