8-(benzenesulfonyl)-1-(1-ethylpyrazol-4-yl)sulfonyl-1,4,8-triazacycloundecan-5-one

C19H27N5O5S2 — CID 110200960

IUPAC8-(benzenesulfonyl)-1-(1-ethylpyrazol-4-yl)sulfonyl-1,4,8-triazacycloundecan-5-one
SMILESCCn1cc(S(=O)(=O)N2CCCN(S(=O)(=O)c3ccccc3)CCC(=O)NCC2)cn1
InChIInChI=1S/C19H27N5O5S2/c1-2-22-16-18(15-21-22)31(28,29)24-12-6-11-23(13-9-19(25)20-10-14-24)30(26,27)17-7-4-3-5-8-17/h3-5,7-8,15-16H,2,6,9-14H2,1H3,(H,20,25)
InChIKeyNSQYNPUPGUOBJT-UHFFFAOYSA-N
MW469.59 g/mol
LogP0.49
Rot. Bonds5

About 8-(benzenesulfonyl)-1-(1-ethylpyrazol-4-yl)sulfonyl-1,4,8-triazacycloundecan-5-one

8-(benzenesulfonyl)-1-(1-ethylpyrazol-4-yl)sulfonyl-1,4,8-triazacycloundecan-5-one (PubChem CID 110200960) has the molecular formula C19H27N5O5S2 and a molecular weight of 469.59 g/mol. Its IUPAC name is 8-(benzenesulfonyl)-1-(1-ethylpyrazol-4-yl)sulfonyl-1,4,8-triazacycloundecan-5-one.

Molecular Properties

Compound Name8-(benzenesulfonyl)-1-(1-ethylpyrazol-4-yl)sulfonyl-1,4,8-triazacycloundecan-5-one
PubChem CID110200960
Molecular FormulaC19H27N5O5S2
Molecular Weight469.59 g/mol
Exact Mass469.15
IUPAC Name8-(benzenesulfonyl)-1-(1-ethylpyrazol-4-yl)sulfonyl-1,4,8-triazacycloundecan-5-one
SMILESCCn1cc(S(=O)(=O)N2CCCN(S(=O)(=O)c3ccccc3)CCC(=O)NCC2)cn1
InChIInChI=1S/C19H27N5O5S2/c1-2-22-16-18(15-21-22)31(28,29)24-12-6-11-23(13-9-19(25)20-10-14-24)30(26,27)17-7-4-3-5-8-17/h3-5,7-8,15-16H,2,6,9-14H2,1H3,(H,20,25)
InChIKeyNSQYNPUPGUOBJT-UHFFFAOYSA-N
XLogP0.49
TPSA121.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.59
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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CID 91629415
CID 86266972
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CID 110200881
CID 110200881
CID 110200921
CID 110200921
CID 56754317
CID 56754317
CID 125159743
CID 125159743
CID 4776464
CID 4776464
CID 31846301
CID 31846301
CID 32357025
CID 32357025
CID 32359193
CID 32359193

Frequently Asked Questions

What is the IUPAC name of 8-(benzenesulfonyl)-1-(1-ethylpyrazol-4-yl)sulfonyl-1,4,8-triazacycloundecan-5-one?
The IUPAC name of 8-(benzenesulfonyl)-1-(1-ethylpyrazol-4-yl)sulfonyl-1,4,8-triazacycloundecan-5-one (CID 110200960) is 8-(benzenesulfonyl)-1-(1-ethylpyrazol-4-yl)sulfonyl-1,4,8-triazacycloundecan-5-one.
What is the SMILES notation for 8-(benzenesulfonyl)-1-(1-ethylpyrazol-4-yl)sulfonyl-1,4,8-triazacycloundecan-5-one?
The canonical SMILES for 8-(benzenesulfonyl)-1-(1-ethylpyrazol-4-yl)sulfonyl-1,4,8-triazacycloundecan-5-one is CCn1cc(S(=O)(=O)N2CCCN(S(=O)(=O)c3ccccc3)CCC(=O)NCC2)cn1.
What is the InChIKey of 8-(benzenesulfonyl)-1-(1-ethylpyrazol-4-yl)sulfonyl-1,4,8-triazacycloundecan-5-one?
The InChIKey is NSQYNPUPGUOBJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5O5S2/c1-2-22-16-18(15-21-22)31(28,29)24-12-6-11-23(13-9-19(25)20-10-14-24)30(26,27)17-7-4-3-5-8-17/h3-5,7-8,15-16H,2,6,9-14H2,1H3,(H,20,25).
What are the key properties of 8-(benzenesulfonyl)-1-(1-ethylpyrazol-4-yl)sulfonyl-1,4,8-triazacycloundecan-5-one?
8-(benzenesulfonyl)-1-(1-ethylpyrazol-4-yl)sulfonyl-1,4,8-triazacycloundecan-5-one has a molecular weight of 469.59 g/mol, XLogP of 0.49, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(benzenesulfonyl)-1-(1-ethylpyrazol-4-yl)sulfonyl-1,4,8-triazacycloundecan-5-one is sourced from PubChem (CID 110200960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).