8-(benzenesulfonyl)-1-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]-1,4,8-triazacycloundecan-5-one

C22H27N5O3S2 — CID 110200912

IUPAC8-(benzenesulfonyl)-1-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]-1,4,8-triazacycloundecan-5-one
SMILESO=C1CCN(S(=O)(=O)c2ccccc2)CCCN(Cc2cn[nH]c2-c2cccs2)CCN1
InChIInChI=1S/C22H27N5O3S2/c28-21-9-13-27(32(29,30)19-6-2-1-3-7-19)12-5-11-26(14-10-23-21)17-18-16-24-25-22(18)20-8-4-15-31-20/h1-4,6-8,15-16H,5,9-14,17H2,(H,23,28)(H,24,25)
InChIKeyGGIZIUQPTIWDAM-UHFFFAOYSA-N
MW473.62 g/mol
LogP2.54
Rot. Bonds5

About 8-(benzenesulfonyl)-1-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]-1,4,8-triazacycloundecan-5-one

8-(benzenesulfonyl)-1-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]-1,4,8-triazacycloundecan-5-one (PubChem CID 110200912) has the molecular formula C22H27N5O3S2 and a molecular weight of 473.62 g/mol. Its IUPAC name is 8-(benzenesulfonyl)-1-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]-1,4,8-triazacycloundecan-5-one.

Molecular Properties

Compound Name8-(benzenesulfonyl)-1-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]-1,4,8-triazacycloundecan-5-one
PubChem CID110200912
Molecular FormulaC22H27N5O3S2
Molecular Weight473.62 g/mol
Exact Mass473.16
IUPAC Name8-(benzenesulfonyl)-1-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]-1,4,8-triazacycloundecan-5-one
SMILESO=C1CCN(S(=O)(=O)c2ccccc2)CCCN(Cc2cn[nH]c2-c2cccs2)CCN1
InChIInChI=1S/C22H27N5O3S2/c28-21-9-13-27(32(29,30)19-6-2-1-3-7-19)12-5-11-26(14-10-23-21)17-18-16-24-25-22(18)20-8-4-15-31-20/h1-4,6-8,15-16H,5,9-14,17H2,(H,23,28)(H,24,25)
InChIKeyGGIZIUQPTIWDAM-UHFFFAOYSA-N
XLogP2.54
TPSA98.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.62
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-(benzenesulfonyl)-1-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]-1,4,8-triazacycloundecan-5-one?
The IUPAC name of 8-(benzenesulfonyl)-1-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]-1,4,8-triazacycloundecan-5-one (CID 110200912) is 8-(benzenesulfonyl)-1-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]-1,4,8-triazacycloundecan-5-one.
What is the SMILES notation for 8-(benzenesulfonyl)-1-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]-1,4,8-triazacycloundecan-5-one?
The canonical SMILES for 8-(benzenesulfonyl)-1-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]-1,4,8-triazacycloundecan-5-one is O=C1CCN(S(=O)(=O)c2ccccc2)CCCN(Cc2cn[nH]c2-c2cccs2)CCN1.
What is the InChIKey of 8-(benzenesulfonyl)-1-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]-1,4,8-triazacycloundecan-5-one?
The InChIKey is GGIZIUQPTIWDAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O3S2/c28-21-9-13-27(32(29,30)19-6-2-1-3-7-19)12-5-11-26(14-10-23-21)17-18-16-24-25-22(18)20-8-4-15-31-20/h1-4,6-8,15-16H,5,9-14,17H2,(H,23,28)(H,24,25).
What are the key properties of 8-(benzenesulfonyl)-1-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]-1,4,8-triazacycloundecan-5-one?
8-(benzenesulfonyl)-1-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]-1,4,8-triazacycloundecan-5-one has a molecular weight of 473.62 g/mol, XLogP of 2.54, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(benzenesulfonyl)-1-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]-1,4,8-triazacycloundecan-5-one is sourced from PubChem (CID 110200912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).