8-(benzenesulfonyl)-1-(1-methylimidazole-2-carbonyl)-1,4,8-triazacycloundecan-5-one

C19H25N5O4S — CID 110200882

IUPAC8-(benzenesulfonyl)-1-(1-methylimidazole-2-carbonyl)-1,4,8-triazacycloundecan-5-one
SMILESCn1ccnc1C(=O)N1CCCN(S(=O)(=O)c2ccccc2)CCC(=O)NCC1
InChIInChI=1S/C19H25N5O4S/c1-22-14-9-21-18(22)19(26)23-11-5-12-24(13-8-17(25)20-10-15-23)29(27,28)16-6-3-2-4-7-16/h2-4,6-7,9,14H,5,8,10-13,15H2,1H3,(H,20,25)
InChIKeyUWRYMFKBCBMUQH-UHFFFAOYSA-N
MW419.51 g/mol
LogP0.46
Rot. Bonds3

About 8-(benzenesulfonyl)-1-(1-methylimidazole-2-carbonyl)-1,4,8-triazacycloundecan-5-one

8-(benzenesulfonyl)-1-(1-methylimidazole-2-carbonyl)-1,4,8-triazacycloundecan-5-one (PubChem CID 110200882) has the molecular formula C19H25N5O4S and a molecular weight of 419.51 g/mol. Its IUPAC name is 8-(benzenesulfonyl)-1-(1-methylimidazole-2-carbonyl)-1,4,8-triazacycloundecan-5-one.

Molecular Properties

Compound Name8-(benzenesulfonyl)-1-(1-methylimidazole-2-carbonyl)-1,4,8-triazacycloundecan-5-one
PubChem CID110200882
Molecular FormulaC19H25N5O4S
Molecular Weight419.51 g/mol
Exact Mass419.16
IUPAC Name8-(benzenesulfonyl)-1-(1-methylimidazole-2-carbonyl)-1,4,8-triazacycloundecan-5-one
SMILESCn1ccnc1C(=O)N1CCCN(S(=O)(=O)c2ccccc2)CCC(=O)NCC1
InChIInChI=1S/C19H25N5O4S/c1-22-14-9-21-18(22)19(26)23-11-5-12-24(13-8-17(25)20-10-15-23)29(27,28)16-6-3-2-4-7-16/h2-4,6-7,9,14H,5,8,10-13,15H2,1H3,(H,20,25)
InChIKeyUWRYMFKBCBMUQH-UHFFFAOYSA-N
XLogP0.46
TPSA104.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.51
LogP ≤ 50.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-(benzenesulfonyl)-1-(1-methylimidazole-2-carbonyl)-1,4,8-triazacycloundecan-5-one?
The IUPAC name of 8-(benzenesulfonyl)-1-(1-methylimidazole-2-carbonyl)-1,4,8-triazacycloundecan-5-one (CID 110200882) is 8-(benzenesulfonyl)-1-(1-methylimidazole-2-carbonyl)-1,4,8-triazacycloundecan-5-one.
What is the SMILES notation for 8-(benzenesulfonyl)-1-(1-methylimidazole-2-carbonyl)-1,4,8-triazacycloundecan-5-one?
The canonical SMILES for 8-(benzenesulfonyl)-1-(1-methylimidazole-2-carbonyl)-1,4,8-triazacycloundecan-5-one is Cn1ccnc1C(=O)N1CCCN(S(=O)(=O)c2ccccc2)CCC(=O)NCC1.
What is the InChIKey of 8-(benzenesulfonyl)-1-(1-methylimidazole-2-carbonyl)-1,4,8-triazacycloundecan-5-one?
The InChIKey is UWRYMFKBCBMUQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5O4S/c1-22-14-9-21-18(22)19(26)23-11-5-12-24(13-8-17(25)20-10-15-23)29(27,28)16-6-3-2-4-7-16/h2-4,6-7,9,14H,5,8,10-13,15H2,1H3,(H,20,25).
What are the key properties of 8-(benzenesulfonyl)-1-(1-methylimidazole-2-carbonyl)-1,4,8-triazacycloundecan-5-one?
8-(benzenesulfonyl)-1-(1-methylimidazole-2-carbonyl)-1,4,8-triazacycloundecan-5-one has a molecular weight of 419.51 g/mol, XLogP of 0.46, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(benzenesulfonyl)-1-(1-methylimidazole-2-carbonyl)-1,4,8-triazacycloundecan-5-one is sourced from PubChem (CID 110200882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).