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

C20H25N3O4S2 — CID 110200816

IUPAC8-(benzenesulfonyl)-1-(5-methylthiophene-2-carbonyl)-1,4,8-triazacycloundecan-5-one
SMILESCc1ccc(C(=O)N2CCCN(S(=O)(=O)c3ccccc3)CCC(=O)NCC2)s1
InChIInChI=1S/C20H25N3O4S2/c1-16-8-9-18(28-16)20(25)22-12-5-13-23(14-10-19(24)21-11-15-22)29(26,27)17-6-3-2-4-7-17/h2-4,6-9H,5,10-15H2,1H3,(H,21,24)
InChIKeyBHPMWHVTQABLFU-UHFFFAOYSA-N
MW435.57 g/mol
LogP2.10
Rot. Bonds3

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

8-(benzenesulfonyl)-1-(5-methylthiophene-2-carbonyl)-1,4,8-triazacycloundecan-5-one (PubChem CID 110200816) has the molecular formula C20H25N3O4S2 and a molecular weight of 435.57 g/mol. Its IUPAC name is 8-(benzenesulfonyl)-1-(5-methylthiophene-2-carbonyl)-1,4,8-triazacycloundecan-5-one.

Molecular Properties

Compound Name8-(benzenesulfonyl)-1-(5-methylthiophene-2-carbonyl)-1,4,8-triazacycloundecan-5-one
PubChem CID110200816
Molecular FormulaC20H25N3O4S2
Molecular Weight435.57 g/mol
Exact Mass435.13
IUPAC Name8-(benzenesulfonyl)-1-(5-methylthiophene-2-carbonyl)-1,4,8-triazacycloundecan-5-one
SMILESCc1ccc(C(=O)N2CCCN(S(=O)(=O)c3ccccc3)CCC(=O)NCC2)s1
InChIInChI=1S/C20H25N3O4S2/c1-16-8-9-18(28-16)20(25)22-12-5-13-23(14-10-19(24)21-11-15-22)29(26,27)17-6-3-2-4-7-17/h2-4,6-9H,5,10-15H2,1H3,(H,21,24)
InChIKeyBHPMWHVTQABLFU-UHFFFAOYSA-N
XLogP2.10
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.57
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-(benzenesulfonyl)-1-(5-methylthiophene-2-carbonyl)-1,4,8-triazacycloundecan-5-one?
The IUPAC name of 8-(benzenesulfonyl)-1-(5-methylthiophene-2-carbonyl)-1,4,8-triazacycloundecan-5-one (CID 110200816) is 8-(benzenesulfonyl)-1-(5-methylthiophene-2-carbonyl)-1,4,8-triazacycloundecan-5-one.
What is the SMILES notation for 8-(benzenesulfonyl)-1-(5-methylthiophene-2-carbonyl)-1,4,8-triazacycloundecan-5-one?
The canonical SMILES for 8-(benzenesulfonyl)-1-(5-methylthiophene-2-carbonyl)-1,4,8-triazacycloundecan-5-one is Cc1ccc(C(=O)N2CCCN(S(=O)(=O)c3ccccc3)CCC(=O)NCC2)s1.
What is the InChIKey of 8-(benzenesulfonyl)-1-(5-methylthiophene-2-carbonyl)-1,4,8-triazacycloundecan-5-one?
The InChIKey is BHPMWHVTQABLFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O4S2/c1-16-8-9-18(28-16)20(25)22-12-5-13-23(14-10-19(24)21-11-15-22)29(26,27)17-6-3-2-4-7-17/h2-4,6-9H,5,10-15H2,1H3,(H,21,24).
What are the key properties of 8-(benzenesulfonyl)-1-(5-methylthiophene-2-carbonyl)-1,4,8-triazacycloundecan-5-one?
8-(benzenesulfonyl)-1-(5-methylthiophene-2-carbonyl)-1,4,8-triazacycloundecan-5-one has a molecular weight of 435.57 g/mol, XLogP of 2.10, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(benzenesulfonyl)-1-(5-methylthiophene-2-carbonyl)-1,4,8-triazacycloundecan-5-one is sourced from PubChem (CID 110200816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).