(1S,11R)-2-(1-methylimidazol-4-yl)sulfonyl-2,9-diazabicyclo[9.3.0]tetradecan-10-one

C16H26N4O3S — CID 110199337

IUPAC(1S,11R)-2-(1-methylimidazol-4-yl)sulfonyl-2,9-diazabicyclo[9.3.0]tetradecan-10-one
SMILESCn1cnc(S(=O)(=O)N2CCCCCCNC(=O)[C@@H]3CCC[C@@H]32)c1
InChIInChI=1S/C16H26N4O3S/c1-19-11-15(18-12-19)24(22,23)20-10-5-3-2-4-9-17-16(21)13-7-6-8-14(13)20/h11-14H,2-10H2,1H3,(H,17,21)/t13-,14+/m1/s1
InChIKeyHLPZYCPYJIGUST-KGLIPLIRSA-N
MW354.48 g/mol
LogP1.27
Rot. Bonds2

About (1S,11R)-2-(1-methylimidazol-4-yl)sulfonyl-2,9-diazabicyclo[9.3.0]tetradecan-10-one

(1S,11R)-2-(1-methylimidazol-4-yl)sulfonyl-2,9-diazabicyclo[9.3.0]tetradecan-10-one (PubChem CID 110199337) has the molecular formula C16H26N4O3S and a molecular weight of 354.48 g/mol. Its IUPAC name is (1S,11R)-2-(1-methylimidazol-4-yl)sulfonyl-2,9-diazabicyclo[9.3.0]tetradecan-10-one.

Molecular Properties

Compound Name(1S,11R)-2-(1-methylimidazol-4-yl)sulfonyl-2,9-diazabicyclo[9.3.0]tetradecan-10-one
PubChem CID110199337
Molecular FormulaC16H26N4O3S
Molecular Weight354.48 g/mol
Exact Mass354.17
IUPAC Name(1S,11R)-2-(1-methylimidazol-4-yl)sulfonyl-2,9-diazabicyclo[9.3.0]tetradecan-10-one
SMILESCn1cnc(S(=O)(=O)N2CCCCCCNC(=O)[C@@H]3CCC[C@@H]32)c1
InChIInChI=1S/C16H26N4O3S/c1-19-11-15(18-12-19)24(22,23)20-10-5-3-2-4-9-17-16(21)13-7-6-8-14(13)20/h11-14H,2-10H2,1H3,(H,17,21)/t13-,14+/m1/s1
InChIKeyHLPZYCPYJIGUST-KGLIPLIRSA-N
XLogP1.27
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.48
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1S,11R)-2-(1-methylimidazol-4-yl)sulfonyl-2,9-diazabicyclo[9.3.0]tetradecan-10-one?
The IUPAC name of (1S,11R)-2-(1-methylimidazol-4-yl)sulfonyl-2,9-diazabicyclo[9.3.0]tetradecan-10-one (CID 110199337) is (1S,11R)-2-(1-methylimidazol-4-yl)sulfonyl-2,9-diazabicyclo[9.3.0]tetradecan-10-one.
What is the SMILES notation for (1S,11R)-2-(1-methylimidazol-4-yl)sulfonyl-2,9-diazabicyclo[9.3.0]tetradecan-10-one?
The canonical SMILES for (1S,11R)-2-(1-methylimidazol-4-yl)sulfonyl-2,9-diazabicyclo[9.3.0]tetradecan-10-one is Cn1cnc(S(=O)(=O)N2CCCCCCNC(=O)[C@@H]3CCC[C@@H]32)c1.
What is the InChIKey of (1S,11R)-2-(1-methylimidazol-4-yl)sulfonyl-2,9-diazabicyclo[9.3.0]tetradecan-10-one?
The InChIKey is HLPZYCPYJIGUST-KGLIPLIRSA-N. The full InChI is InChI=1S/C16H26N4O3S/c1-19-11-15(18-12-19)24(22,23)20-10-5-3-2-4-9-17-16(21)13-7-6-8-14(13)20/h11-14H,2-10H2,1H3,(H,17,21)/t13-,14+/m1/s1.
What are the key properties of (1S,11R)-2-(1-methylimidazol-4-yl)sulfonyl-2,9-diazabicyclo[9.3.0]tetradecan-10-one?
(1S,11R)-2-(1-methylimidazol-4-yl)sulfonyl-2,9-diazabicyclo[9.3.0]tetradecan-10-one has a molecular weight of 354.48 g/mol, XLogP of 1.27, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,11R)-2-(1-methylimidazol-4-yl)sulfonyl-2,9-diazabicyclo[9.3.0]tetradecan-10-one is sourced from PubChem (CID 110199337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).