(4S,6S)-4-[1-(benzenesulfonyl)pyrrol-3-yl]-6-methyloxathiazinane 2,2-dioxide

C14H16N2O5S2 — CID 91862973

IUPAC(4S,6S)-4-[1-(benzenesulfonyl)pyrrol-3-yl]-6-methyloxathiazinane 2,2-dioxide
SMILESC[C@H]1C[C@@H](c2ccn(S(=O)(=O)c3ccccc3)c2)NS(=O)(=O)O1
InChIInChI=1S/C14H16N2O5S2/c1-11-9-14(15-23(19,20)21-11)12-7-8-16(10-12)22(17,18)13-5-3-2-4-6-13/h2-8,10-11,14-15H,9H2,1H3/t11-,14-/m0/s1
InChIKeyBNVXOJXDDSGZBS-FZMZJTMJSA-N
MW356.43 g/mol
LogP1.41
Rot. Bonds3

About (4S,6S)-4-[1-(benzenesulfonyl)pyrrol-3-yl]-6-methyloxathiazinane 2,2-dioxide

(4S,6S)-4-[1-(benzenesulfonyl)pyrrol-3-yl]-6-methyloxathiazinane 2,2-dioxide (PubChem CID 91862973) has the molecular formula C14H16N2O5S2 and a molecular weight of 356.43 g/mol. Its IUPAC name is (4S,6S)-4-[1-(benzenesulfonyl)pyrrol-3-yl]-6-methyloxathiazinane 2,2-dioxide.

Molecular Properties

Compound Name(4S,6S)-4-[1-(benzenesulfonyl)pyrrol-3-yl]-6-methyloxathiazinane 2,2-dioxide
PubChem CID91862973
Molecular FormulaC14H16N2O5S2
Molecular Weight356.43 g/mol
Exact Mass356.05
IUPAC Name(4S,6S)-4-[1-(benzenesulfonyl)pyrrol-3-yl]-6-methyloxathiazinane 2,2-dioxide
SMILESC[C@H]1C[C@@H](c2ccn(S(=O)(=O)c3ccccc3)c2)NS(=O)(=O)O1
InChIInChI=1S/C14H16N2O5S2/c1-11-9-14(15-23(19,20)21-11)12-7-8-16(10-12)22(17,18)13-5-3-2-4-6-13/h2-8,10-11,14-15H,9H2,1H3/t11-,14-/m0/s1
InChIKeyBNVXOJXDDSGZBS-FZMZJTMJSA-N
XLogP1.41
TPSA94.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.43
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4S,6S)-4-[1-(benzenesulfonyl)pyrrol-3-yl]-6-methyloxathiazinane 2,2-dioxide?
The IUPAC name of (4S,6S)-4-[1-(benzenesulfonyl)pyrrol-3-yl]-6-methyloxathiazinane 2,2-dioxide (CID 91862973) is (4S,6S)-4-[1-(benzenesulfonyl)pyrrol-3-yl]-6-methyloxathiazinane 2,2-dioxide.
What is the SMILES notation for (4S,6S)-4-[1-(benzenesulfonyl)pyrrol-3-yl]-6-methyloxathiazinane 2,2-dioxide?
The canonical SMILES for (4S,6S)-4-[1-(benzenesulfonyl)pyrrol-3-yl]-6-methyloxathiazinane 2,2-dioxide is C[C@H]1C[C@@H](c2ccn(S(=O)(=O)c3ccccc3)c2)NS(=O)(=O)O1.
What is the InChIKey of (4S,6S)-4-[1-(benzenesulfonyl)pyrrol-3-yl]-6-methyloxathiazinane 2,2-dioxide?
The InChIKey is BNVXOJXDDSGZBS-FZMZJTMJSA-N. The full InChI is InChI=1S/C14H16N2O5S2/c1-11-9-14(15-23(19,20)21-11)12-7-8-16(10-12)22(17,18)13-5-3-2-4-6-13/h2-8,10-11,14-15H,9H2,1H3/t11-,14-/m0/s1.
What are the key properties of (4S,6S)-4-[1-(benzenesulfonyl)pyrrol-3-yl]-6-methyloxathiazinane 2,2-dioxide?
(4S,6S)-4-[1-(benzenesulfonyl)pyrrol-3-yl]-6-methyloxathiazinane 2,2-dioxide has a molecular weight of 356.43 g/mol, XLogP of 1.41, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,6S)-4-[1-(benzenesulfonyl)pyrrol-3-yl]-6-methyloxathiazinane 2,2-dioxide is sourced from PubChem (CID 91862973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).