8-(benzenesulfonyl)-1-(1-methylindazole-3-carbonyl)-1,4,8-triazacycloundecan-5-one

C23H27N5O4S — CID 110200839

IUPAC8-(benzenesulfonyl)-1-(1-methylindazole-3-carbonyl)-1,4,8-triazacycloundecan-5-one
SMILESCn1nc(C(=O)N2CCCN(S(=O)(=O)c3ccccc3)CCC(=O)NCC2)c2ccccc21
InChIInChI=1S/C23H27N5O4S/c1-26-20-11-6-5-10-19(20)22(25-26)23(30)27-14-7-15-28(16-12-21(29)24-13-17-27)33(31,32)18-8-3-2-4-9-18/h2-6,8-11H,7,12-17H2,1H3,(H,24,29)
InChIKeyXVDNEKZYIJTKBZ-UHFFFAOYSA-N
MW469.57 g/mol
LogP1.62
Rot. Bonds3

About 8-(benzenesulfonyl)-1-(1-methylindazole-3-carbonyl)-1,4,8-triazacycloundecan-5-one

8-(benzenesulfonyl)-1-(1-methylindazole-3-carbonyl)-1,4,8-triazacycloundecan-5-one (PubChem CID 110200839) has the molecular formula C23H27N5O4S and a molecular weight of 469.57 g/mol. Its IUPAC name is 8-(benzenesulfonyl)-1-(1-methylindazole-3-carbonyl)-1,4,8-triazacycloundecan-5-one.

Molecular Properties

Compound Name8-(benzenesulfonyl)-1-(1-methylindazole-3-carbonyl)-1,4,8-triazacycloundecan-5-one
PubChem CID110200839
Molecular FormulaC23H27N5O4S
Molecular Weight469.57 g/mol
Exact Mass469.18
IUPAC Name8-(benzenesulfonyl)-1-(1-methylindazole-3-carbonyl)-1,4,8-triazacycloundecan-5-one
SMILESCn1nc(C(=O)N2CCCN(S(=O)(=O)c3ccccc3)CCC(=O)NCC2)c2ccccc21
InChIInChI=1S/C23H27N5O4S/c1-26-20-11-6-5-10-19(20)22(25-26)23(30)27-14-7-15-28(16-12-21(29)24-13-17-27)33(31,32)18-8-3-2-4-9-18/h2-6,8-11H,7,12-17H2,1H3,(H,24,29)
InChIKeyXVDNEKZYIJTKBZ-UHFFFAOYSA-N
XLogP1.62
TPSA104.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.57
LogP ≤ 51.62
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-methylindazole-3-carbonyl)-1,4,8-triazacycloundecan-5-one?
The IUPAC name of 8-(benzenesulfonyl)-1-(1-methylindazole-3-carbonyl)-1,4,8-triazacycloundecan-5-one (CID 110200839) is 8-(benzenesulfonyl)-1-(1-methylindazole-3-carbonyl)-1,4,8-triazacycloundecan-5-one.
What is the SMILES notation for 8-(benzenesulfonyl)-1-(1-methylindazole-3-carbonyl)-1,4,8-triazacycloundecan-5-one?
The canonical SMILES for 8-(benzenesulfonyl)-1-(1-methylindazole-3-carbonyl)-1,4,8-triazacycloundecan-5-one is Cn1nc(C(=O)N2CCCN(S(=O)(=O)c3ccccc3)CCC(=O)NCC2)c2ccccc21.
What is the InChIKey of 8-(benzenesulfonyl)-1-(1-methylindazole-3-carbonyl)-1,4,8-triazacycloundecan-5-one?
The InChIKey is XVDNEKZYIJTKBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O4S/c1-26-20-11-6-5-10-19(20)22(25-26)23(30)27-14-7-15-28(16-12-21(29)24-13-17-27)33(31,32)18-8-3-2-4-9-18/h2-6,8-11H,7,12-17H2,1H3,(H,24,29).
What are the key properties of 8-(benzenesulfonyl)-1-(1-methylindazole-3-carbonyl)-1,4,8-triazacycloundecan-5-one?
8-(benzenesulfonyl)-1-(1-methylindazole-3-carbonyl)-1,4,8-triazacycloundecan-5-one has a molecular weight of 469.57 g/mol, XLogP of 1.62, 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-methylindazole-3-carbonyl)-1,4,8-triazacycloundecan-5-one is sourced from PubChem (CID 110200839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).