(4S,5R)-N-benzyl-4-methyl-2,2-dioxooxathiazepan-5-amine

C12H18N2O3S — CID 102080126

IUPAC(4S,5R)-N-benzyl-4-methyl-2,2-dioxooxathiazepan-5-amine
SMILESC[C@@H]1NS(=O)(=O)OCC[C@H]1NCc1ccccc1
InChIInChI=1S/C12H18N2O3S/c1-10-12(7-8-17-18(15,16)14-10)13-9-11-5-3-2-4-6-11/h2-6,10,12-14H,7-9H2,1H3/t10-,12+/m0/s1
InChIKeyMQGWVGVOTJZVOK-CMPLNLGQSA-N
MW270.35 g/mol
LogP0.79
Rot. Bonds3

About (4S,5R)-N-benzyl-4-methyl-2,2-dioxooxathiazepan-5-amine

(4S,5R)-N-benzyl-4-methyl-2,2-dioxooxathiazepan-5-amine (PubChem CID 102080126) has the molecular formula C12H18N2O3S and a molecular weight of 270.35 g/mol. Its IUPAC name is (4S,5R)-N-benzyl-4-methyl-2,2-dioxooxathiazepan-5-amine.

Molecular Properties

Compound Name(4S,5R)-N-benzyl-4-methyl-2,2-dioxooxathiazepan-5-amine
PubChem CID102080126
Molecular FormulaC12H18N2O3S
Molecular Weight270.35 g/mol
Exact Mass270.10
IUPAC Name(4S,5R)-N-benzyl-4-methyl-2,2-dioxooxathiazepan-5-amine
SMILESC[C@@H]1NS(=O)(=O)OCC[C@H]1NCc1ccccc1
InChIInChI=1S/C12H18N2O3S/c1-10-12(7-8-17-18(15,16)14-10)13-9-11-5-3-2-4-6-11/h2-6,10,12-14H,7-9H2,1H3/t10-,12+/m0/s1
InChIKeyMQGWVGVOTJZVOK-CMPLNLGQSA-N
XLogP0.79
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.35
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 155523814
N-[[4-(1-phenylethylamino)oxan-4-yl]methyl]methanesulfonamide
CID 72015211
2-N-benzyl-3-methoxypropane-1,2-diamine
CID 73223715
2-Benzyl-1,2,7-thiadiazepane 1,1-dioxide
CID 25918992
N-benzyl-2,2-dioxooxathiazepan-5-amine
CID 12007757
(3Rs,4rs,5rs)-3-[benzyl(methyl)amino]-4,5-azepanediol
CID 129751014
N-[(3-fluorophenyl)methyl]-N-methyl-1,4-diazepane-1-sulfonamide
CID 29798942
N-[(2R)-2-(dimethylamino)-2-(4-fluorophenyl)ethyl]azepane-1-sulfonamide
CID 52392345
N-[(2S)-2-(dimethylamino)-2-(4-fluorophenyl)ethyl]azepane-1-sulfonamide
CID 52392347
N-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]azepane-1-sulfonamide
CID 53533155
N-[(2-fluorophenyl)methyl]-N-methyl-1,4-diazepane-1-sulfonamide
CID 61412371
N-[(4-fluorophenyl)methyl]-N-methyl-1,4-diazepane-1-sulfonamide
CID 61413404

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-N-benzyl-4-methyl-2,2-dioxooxathiazepan-5-amine?
The IUPAC name of (4S,5R)-N-benzyl-4-methyl-2,2-dioxooxathiazepan-5-amine (CID 102080126) is (4S,5R)-N-benzyl-4-methyl-2,2-dioxooxathiazepan-5-amine.
What is the SMILES notation for (4S,5R)-N-benzyl-4-methyl-2,2-dioxooxathiazepan-5-amine?
The canonical SMILES for (4S,5R)-N-benzyl-4-methyl-2,2-dioxooxathiazepan-5-amine is C[C@@H]1NS(=O)(=O)OCC[C@H]1NCc1ccccc1.
What is the InChIKey of (4S,5R)-N-benzyl-4-methyl-2,2-dioxooxathiazepan-5-amine?
The InChIKey is MQGWVGVOTJZVOK-CMPLNLGQSA-N. The full InChI is InChI=1S/C12H18N2O3S/c1-10-12(7-8-17-18(15,16)14-10)13-9-11-5-3-2-4-6-11/h2-6,10,12-14H,7-9H2,1H3/t10-,12+/m0/s1.
What are the key properties of (4S,5R)-N-benzyl-4-methyl-2,2-dioxooxathiazepan-5-amine?
(4S,5R)-N-benzyl-4-methyl-2,2-dioxooxathiazepan-5-amine has a molecular weight of 270.35 g/mol, XLogP of 0.79, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-N-benzyl-4-methyl-2,2-dioxooxathiazepan-5-amine is sourced from PubChem (CID 102080126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).