2,9-bis[[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl]-5,6-dihydrobenzo[b][1]benzothiepine 11,11-dioxide

C26H34N2O8S3 — CID 124913875

IUPAC2,9-bis[[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl]-5,6-dihydrobenzo[b][1]benzothiepine 11,11-dioxide
SMILESC[C@@H]1CN(S(=O)(=O)c2ccc3c(c2)S(=O)(=O)c2cc(S(=O)(=O)N4C[C@@H](C)O[C@@H](C)C4)ccc2CC3)C[C@H](C)O1
InChIInChI=1S/C26H34N2O8S3/c1-17-13-27(14-18(2)35-17)38(31,32)23-9-7-21-5-6-22-8-10-24(12-26(22)37(29,30)25(21)11-23)39(33,34)28-15-19(3)36-20(4)16-28/h7-12,17-20H,5-6,13-16H2,1-4H3/t17-,18+,19-,20+
InChIKeyZLETZNDTIZHQDN-FGYAAKKASA-N
MW598.77 g/mol
LogP2.21
Rot. Bonds4

About 2,9-bis[[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl]-5,6-dihydrobenzo[b][1]benzothiepine 11,11-dioxide

2,9-bis[[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl]-5,6-dihydrobenzo[b][1]benzothiepine 11,11-dioxide (PubChem CID 124913875) has the molecular formula C26H34N2O8S3 and a molecular weight of 598.77 g/mol. Its IUPAC name is 2,9-bis[[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl]-5,6-dihydrobenzo[b][1]benzothiepine 11,11-dioxide.

Molecular Properties

Compound Name2,9-bis[[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl]-5,6-dihydrobenzo[b][1]benzothiepine 11,11-dioxide
PubChem CID124913875
Molecular FormulaC26H34N2O8S3
Molecular Weight598.77 g/mol
Exact Mass598.15
IUPAC Name2,9-bis[[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl]-5,6-dihydrobenzo[b][1]benzothiepine 11,11-dioxide
SMILESC[C@@H]1CN(S(=O)(=O)c2ccc3c(c2)S(=O)(=O)c2cc(S(=O)(=O)N4C[C@@H](C)O[C@@H](C)C4)ccc2CC3)C[C@H](C)O1
InChIInChI=1S/C26H34N2O8S3/c1-17-13-27(14-18(2)35-17)38(31,32)23-9-7-21-5-6-22-8-10-24(12-26(22)37(29,30)25(21)11-23)39(33,34)28-15-19(3)36-20(4)16-28/h7-12,17-20H,5-6,13-16H2,1-4H3/t17-,18+,19-,20+
InChIKeyZLETZNDTIZHQDN-FGYAAKKASA-N
XLogP2.21
TPSA127.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.77
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

(2R,6S)-4-(3,4-difluorophenyl)sulfonyl-2,6-dimethylmorpholine
CID 2142612
7-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylfluoren-9-one
CID 92853527
(2S,6S)-2,6-dimethyl-4-naphthalen-2-ylsulfonylmorpholine
CID 704067
(2S,6S)-4-(4-chloro-3-methylphenyl)sulfonyl-2,6-dimethylmorpholine
CID 39730574
4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzenesulfonamide
CID 788068
4-(3-chloro-4-fluorophenyl)sulfonyl-2,6-dimethylmorpholine
CID 2938439
4-(2,6-dimethylmorpholin-4-yl)sulfonyl-2-fluoroaniline
CID 82844225
2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylanthracene-9,10-dione
CID 7432384
(2R,6S)-4-[4-[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylphenoxy]phenyl]sulfonyl-2,6-dimethylmorpholine
CID 26833180
(2R,6R)-4-(3,4-diethoxyphenyl)sulfonyl-2,6-dimethylmorpholine
CID 9185875
N-[7-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylfluoren-9-ylidene]hydroxylamine
CID 1120272
2-(bromomethyl)-4-(2,3-dihydro-1H-inden-5-ylsulfonyl)-6-methylmorpholine
CID 102938133

Frequently Asked Questions

What is the IUPAC name of 2,9-bis[[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl]-5,6-dihydrobenzo[b][1]benzothiepine 11,11-dioxide?
The IUPAC name of 2,9-bis[[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl]-5,6-dihydrobenzo[b][1]benzothiepine 11,11-dioxide (CID 124913875) is 2,9-bis[[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl]-5,6-dihydrobenzo[b][1]benzothiepine 11,11-dioxide.
What is the SMILES notation for 2,9-bis[[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl]-5,6-dihydrobenzo[b][1]benzothiepine 11,11-dioxide?
The canonical SMILES for 2,9-bis[[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl]-5,6-dihydrobenzo[b][1]benzothiepine 11,11-dioxide is C[C@@H]1CN(S(=O)(=O)c2ccc3c(c2)S(=O)(=O)c2cc(S(=O)(=O)N4C[C@@H](C)O[C@@H](C)C4)ccc2CC3)C[C@H](C)O1.
What is the InChIKey of 2,9-bis[[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl]-5,6-dihydrobenzo[b][1]benzothiepine 11,11-dioxide?
The InChIKey is ZLETZNDTIZHQDN-FGYAAKKASA-N. The full InChI is InChI=1S/C26H34N2O8S3/c1-17-13-27(14-18(2)35-17)38(31,32)23-9-7-21-5-6-22-8-10-24(12-26(22)37(29,30)25(21)11-23)39(33,34)28-15-19(3)36-20(4)16-28/h7-12,17-20H,5-6,13-16H2,1-4H3/t17-,18+,19-,20+.
What are the key properties of 2,9-bis[[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl]-5,6-dihydrobenzo[b][1]benzothiepine 11,11-dioxide?
2,9-bis[[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl]-5,6-dihydrobenzo[b][1]benzothiepine 11,11-dioxide has a molecular weight of 598.77 g/mol, XLogP of 2.21, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,9-bis[[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl]-5,6-dihydrobenzo[b][1]benzothiepine 11,11-dioxide is sourced from PubChem (CID 124913875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).