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

C18H30N4O3S — CID 110199435

IUPAC(1S,11R)-2-(1-ethylpyrazol-4-yl)sulfonyl-9-methyl-2,9-diazabicyclo[9.3.0]tetradecan-10-one
SMILESCCn1cc(S(=O)(=O)N2CCCCCCN(C)C(=O)[C@@H]3CCC[C@@H]32)cn1
InChIInChI=1S/C18H30N4O3S/c1-3-21-14-15(13-19-21)26(24,25)22-12-7-5-4-6-11-20(2)18(23)16-9-8-10-17(16)22/h13-14,16-17H,3-12H2,1-2H3/t16-,17+/m1/s1
InChIKeyZUWYPPZATXEQPV-SJORKVTESA-N
MW382.53 g/mol
LogP2.09
Rot. Bonds3

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

(1S,11R)-2-(1-ethylpyrazol-4-yl)sulfonyl-9-methyl-2,9-diazabicyclo[9.3.0]tetradecan-10-one (PubChem CID 110199435) has the molecular formula C18H30N4O3S and a molecular weight of 382.53 g/mol. Its IUPAC name is (1S,11R)-2-(1-ethylpyrazol-4-yl)sulfonyl-9-methyl-2,9-diazabicyclo[9.3.0]tetradecan-10-one.

Molecular Properties

Compound Name(1S,11R)-2-(1-ethylpyrazol-4-yl)sulfonyl-9-methyl-2,9-diazabicyclo[9.3.0]tetradecan-10-one
PubChem CID110199435
Molecular FormulaC18H30N4O3S
Molecular Weight382.53 g/mol
Exact Mass382.20
IUPAC Name(1S,11R)-2-(1-ethylpyrazol-4-yl)sulfonyl-9-methyl-2,9-diazabicyclo[9.3.0]tetradecan-10-one
SMILESCCn1cc(S(=O)(=O)N2CCCCCCN(C)C(=O)[C@@H]3CCC[C@@H]32)cn1
InChIInChI=1S/C18H30N4O3S/c1-3-21-14-15(13-19-21)26(24,25)22-12-7-5-4-6-11-20(2)18(23)16-9-8-10-17(16)22/h13-14,16-17H,3-12H2,1-2H3/t16-,17+/m1/s1
InChIKeyZUWYPPZATXEQPV-SJORKVTESA-N
XLogP2.09
TPSA75.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.53
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1S,11R)-2-(1-ethylpyrazol-4-yl)sulfonyl-9-methyl-2,9-diazabicyclo[9.3.0]tetradecan-10-one?
The IUPAC name of (1S,11R)-2-(1-ethylpyrazol-4-yl)sulfonyl-9-methyl-2,9-diazabicyclo[9.3.0]tetradecan-10-one (CID 110199435) is (1S,11R)-2-(1-ethylpyrazol-4-yl)sulfonyl-9-methyl-2,9-diazabicyclo[9.3.0]tetradecan-10-one.
What is the SMILES notation for (1S,11R)-2-(1-ethylpyrazol-4-yl)sulfonyl-9-methyl-2,9-diazabicyclo[9.3.0]tetradecan-10-one?
The canonical SMILES for (1S,11R)-2-(1-ethylpyrazol-4-yl)sulfonyl-9-methyl-2,9-diazabicyclo[9.3.0]tetradecan-10-one is CCn1cc(S(=O)(=O)N2CCCCCCN(C)C(=O)[C@@H]3CCC[C@@H]32)cn1.
What is the InChIKey of (1S,11R)-2-(1-ethylpyrazol-4-yl)sulfonyl-9-methyl-2,9-diazabicyclo[9.3.0]tetradecan-10-one?
The InChIKey is ZUWYPPZATXEQPV-SJORKVTESA-N. The full InChI is InChI=1S/C18H30N4O3S/c1-3-21-14-15(13-19-21)26(24,25)22-12-7-5-4-6-11-20(2)18(23)16-9-8-10-17(16)22/h13-14,16-17H,3-12H2,1-2H3/t16-,17+/m1/s1.
What are the key properties of (1S,11R)-2-(1-ethylpyrazol-4-yl)sulfonyl-9-methyl-2,9-diazabicyclo[9.3.0]tetradecan-10-one?
(1S,11R)-2-(1-ethylpyrazol-4-yl)sulfonyl-9-methyl-2,9-diazabicyclo[9.3.0]tetradecan-10-one has a molecular weight of 382.53 g/mol, XLogP of 2.09, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,11R)-2-(1-ethylpyrazol-4-yl)sulfonyl-9-methyl-2,9-diazabicyclo[9.3.0]tetradecan-10-one is sourced from PubChem (CID 110199435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).