3-benzyl-6,9-bis-(4-methylphenyl)sulfonyl-1-oxa-3,6,9-triazacycloundecan-2-one

C28H33N3O6S2 — CID 10984666

IUPAC3-benzyl-6,9-bis-(4-methylphenyl)sulfonyl-1-oxa-3,6,9-triazacycloundecan-2-one
SMILESCc1ccc(S(=O)(=O)N2CCOC(=O)N(Cc3ccccc3)CCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1
InChIInChI=1S/C28H33N3O6S2/c1-23-8-12-26(13-9-23)38(33,34)30-17-16-29(22-25-6-4-3-5-7-25)28(32)37-21-20-31(19-18-30)39(35,36)27-14-10-24(2)11-15-27/h3-15H,16-22H2,1-2H3
InChIKeyRRCQOPHLAZTZQI-UHFFFAOYSA-N
MW571.72 g/mol
LogP3.64
Rot. Bonds6

About 3-benzyl-6,9-bis-(4-methylphenyl)sulfonyl-1-oxa-3,6,9-triazacycloundecan-2-one

3-benzyl-6,9-bis-(4-methylphenyl)sulfonyl-1-oxa-3,6,9-triazacycloundecan-2-one (PubChem CID 10984666) has the molecular formula C28H33N3O6S2 and a molecular weight of 571.72 g/mol. Its IUPAC name is 3-benzyl-6,9-bis-(4-methylphenyl)sulfonyl-1-oxa-3,6,9-triazacycloundecan-2-one.

Molecular Properties

Compound Name3-benzyl-6,9-bis-(4-methylphenyl)sulfonyl-1-oxa-3,6,9-triazacycloundecan-2-one
PubChem CID10984666
Molecular FormulaC28H33N3O6S2
Molecular Weight571.72 g/mol
Exact Mass571.18
IUPAC Name3-benzyl-6,9-bis-(4-methylphenyl)sulfonyl-1-oxa-3,6,9-triazacycloundecan-2-one
SMILESCc1ccc(S(=O)(=O)N2CCOC(=O)N(Cc3ccccc3)CCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1
InChIInChI=1S/C28H33N3O6S2/c1-23-8-12-26(13-9-23)38(33,34)30-17-16-29(22-25-6-4-3-5-7-25)28(32)37-21-20-31(19-18-30)39(35,36)27-14-10-24(2)11-15-27/h3-15H,16-22H2,1-2H3
InChIKeyRRCQOPHLAZTZQI-UHFFFAOYSA-N
XLogP3.64
TPSA104.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.72
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(1-benzylpiperidin-4-yl)-4-(4-methylphenyl)sulfonylpiperazine
CID 655238
4,10-bis-(4-methylphenyl)sulfonyl-1,7-dioxa-4,10-diazacyclododecane
CID 1101145
1-(4-methylphenyl)sulfonyl-4-(3-phenylpropyl)piperazine
CID 1072237
1-benzyl-4-(4-methylphenyl)sulfonylpiperazin-1-ium chloride
CID 18532110
1-benzyl-4-(4-fluorophenyl)sulfonylpiperazine
CID 563073
N-(1-benzyl-5-oxopyrrolidin-3-yl)-4-(4-methylphenyl)sulfonylpiperazine-1-carboxamide
CID 108876723
1-ethylsulfonyl-4-(4-methylphenyl)sulfonylpiperazine
CID 719622
(1-benzylpiperidin-4-yl)-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone
CID 46774180
4,7-bis-(4-methylphenyl)sulfonyl-1,4,7-oxadiazecane
CID 13148160
(2S)-2-benzyl-1,4,7,10-tetrakis-(4-methylphenyl)sulfonyl-1,4,7,10-tetrazacyclododecane
CID 124870685
1-[(4-methylphenyl)methyl]-5-morpholin-4-ylsulfonylpyridin-2-one
CID 53170592
2-[benzyl(methyl)amino]-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 27133695

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-6,9-bis-(4-methylphenyl)sulfonyl-1-oxa-3,6,9-triazacycloundecan-2-one?
The IUPAC name of 3-benzyl-6,9-bis-(4-methylphenyl)sulfonyl-1-oxa-3,6,9-triazacycloundecan-2-one (CID 10984666) is 3-benzyl-6,9-bis-(4-methylphenyl)sulfonyl-1-oxa-3,6,9-triazacycloundecan-2-one.
What is the SMILES notation for 3-benzyl-6,9-bis-(4-methylphenyl)sulfonyl-1-oxa-3,6,9-triazacycloundecan-2-one?
The canonical SMILES for 3-benzyl-6,9-bis-(4-methylphenyl)sulfonyl-1-oxa-3,6,9-triazacycloundecan-2-one is Cc1ccc(S(=O)(=O)N2CCOC(=O)N(Cc3ccccc3)CCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1.
What is the InChIKey of 3-benzyl-6,9-bis-(4-methylphenyl)sulfonyl-1-oxa-3,6,9-triazacycloundecan-2-one?
The InChIKey is RRCQOPHLAZTZQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O6S2/c1-23-8-12-26(13-9-23)38(33,34)30-17-16-29(22-25-6-4-3-5-7-25)28(32)37-21-20-31(19-18-30)39(35,36)27-14-10-24(2)11-15-27/h3-15H,16-22H2,1-2H3.
What are the key properties of 3-benzyl-6,9-bis-(4-methylphenyl)sulfonyl-1-oxa-3,6,9-triazacycloundecan-2-one?
3-benzyl-6,9-bis-(4-methylphenyl)sulfonyl-1-oxa-3,6,9-triazacycloundecan-2-one has a molecular weight of 571.72 g/mol, XLogP of 3.64, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-6,9-bis-(4-methylphenyl)sulfonyl-1-oxa-3,6,9-triazacycloundecan-2-one is sourced from PubChem (CID 10984666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).