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

C20H25N5O4S — CID 110200842

IUPAC8-(benzenesulfonyl)-1-(5-methylpyrazine-2-carbonyl)-1,4,8-triazacycloundecan-5-one
SMILESCc1cnc(C(=O)N2CCCN(S(=O)(=O)c3ccccc3)CCC(=O)NCC2)cn1
InChIInChI=1S/C20H25N5O4S/c1-16-14-23-18(15-22-16)20(27)24-10-5-11-25(12-8-19(26)21-9-13-24)30(28,29)17-6-3-2-4-7-17/h2-4,6-7,14-15H,5,8-13H2,1H3,(H,21,26)
InChIKeyRTPLHHDPZJQSRL-UHFFFAOYSA-N
MW431.52 g/mol
LogP0.83
Rot. Bonds3

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

8-(benzenesulfonyl)-1-(5-methylpyrazine-2-carbonyl)-1,4,8-triazacycloundecan-5-one (PubChem CID 110200842) has the molecular formula C20H25N5O4S and a molecular weight of 431.52 g/mol. Its IUPAC name is 8-(benzenesulfonyl)-1-(5-methylpyrazine-2-carbonyl)-1,4,8-triazacycloundecan-5-one.

Molecular Properties

Compound Name8-(benzenesulfonyl)-1-(5-methylpyrazine-2-carbonyl)-1,4,8-triazacycloundecan-5-one
PubChem CID110200842
Molecular FormulaC20H25N5O4S
Molecular Weight431.52 g/mol
Exact Mass431.16
IUPAC Name8-(benzenesulfonyl)-1-(5-methylpyrazine-2-carbonyl)-1,4,8-triazacycloundecan-5-one
SMILESCc1cnc(C(=O)N2CCCN(S(=O)(=O)c3ccccc3)CCC(=O)NCC2)cn1
InChIInChI=1S/C20H25N5O4S/c1-16-14-23-18(15-22-16)20(27)24-10-5-11-25(12-8-19(26)21-9-13-24)30(28,29)17-6-3-2-4-7-17/h2-4,6-7,14-15H,5,8-13H2,1H3,(H,21,26)
InChIKeyRTPLHHDPZJQSRL-UHFFFAOYSA-N
XLogP0.83
TPSA112.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.52
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-(benzenesulfonyl)-1-(5-methylpyrazine-2-carbonyl)-1,4,8-triazacycloundecan-5-one?
The IUPAC name of 8-(benzenesulfonyl)-1-(5-methylpyrazine-2-carbonyl)-1,4,8-triazacycloundecan-5-one (CID 110200842) is 8-(benzenesulfonyl)-1-(5-methylpyrazine-2-carbonyl)-1,4,8-triazacycloundecan-5-one.
What is the SMILES notation for 8-(benzenesulfonyl)-1-(5-methylpyrazine-2-carbonyl)-1,4,8-triazacycloundecan-5-one?
The canonical SMILES for 8-(benzenesulfonyl)-1-(5-methylpyrazine-2-carbonyl)-1,4,8-triazacycloundecan-5-one is Cc1cnc(C(=O)N2CCCN(S(=O)(=O)c3ccccc3)CCC(=O)NCC2)cn1.
What is the InChIKey of 8-(benzenesulfonyl)-1-(5-methylpyrazine-2-carbonyl)-1,4,8-triazacycloundecan-5-one?
The InChIKey is RTPLHHDPZJQSRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O4S/c1-16-14-23-18(15-22-16)20(27)24-10-5-11-25(12-8-19(26)21-9-13-24)30(28,29)17-6-3-2-4-7-17/h2-4,6-7,14-15H,5,8-13H2,1H3,(H,21,26).
What are the key properties of 8-(benzenesulfonyl)-1-(5-methylpyrazine-2-carbonyl)-1,4,8-triazacycloundecan-5-one?
8-(benzenesulfonyl)-1-(5-methylpyrazine-2-carbonyl)-1,4,8-triazacycloundecan-5-one has a molecular weight of 431.52 g/mol, XLogP of 0.83, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(benzenesulfonyl)-1-(5-methylpyrazine-2-carbonyl)-1,4,8-triazacycloundecan-5-one is sourced from PubChem (CID 110200842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).