2-(benzenesulfonyl)-N-[2-(1H-imidazol-5-yl)ethyl]-10-oxo-2,9-diazabicyclo[9.3.0]tetradecane-13-carboxamide

C24H33N5O4S — CID 156611684

IUPAC2-(benzenesulfonyl)-N-[2-(1H-imidazol-5-yl)ethyl]-10-oxo-2,9-diazabicyclo[9.3.0]tetradecane-13-carboxamide
SMILESO=C(NCCc1cnc[nH]1)C1CC2C(=O)NCCCCCCN(S(=O)(=O)c3ccccc3)C2C1
InChIInChI=1S/C24H33N5O4S/c30-23(27-12-10-19-16-25-17-28-19)18-14-21-22(15-18)29(13-7-2-1-6-11-26-24(21)31)34(32,33)20-8-4-3-5-9-20/h3-5,8-9,16-18,21-22H,1-2,6-7,10-15H2,(H,25,28)(H,26,31)(H,27,30)
InChIKeySJAPGEKGUNDWBR-UHFFFAOYSA-N
MW487.63 g/mol
LogP1.84
Rot. Bonds6

About 2-(benzenesulfonyl)-N-[2-(1H-imidazol-5-yl)ethyl]-10-oxo-2,9-diazabicyclo[9.3.0]tetradecane-13-carboxamide

2-(benzenesulfonyl)-N-[2-(1H-imidazol-5-yl)ethyl]-10-oxo-2,9-diazabicyclo[9.3.0]tetradecane-13-carboxamide (PubChem CID 156611684) has the molecular formula C24H33N5O4S and a molecular weight of 487.63 g/mol. Its IUPAC name is 2-(benzenesulfonyl)-N-[2-(1H-imidazol-5-yl)ethyl]-10-oxo-2,9-diazabicyclo[9.3.0]tetradecane-13-carboxamide.

Molecular Properties

Compound Name2-(benzenesulfonyl)-N-[2-(1H-imidazol-5-yl)ethyl]-10-oxo-2,9-diazabicyclo[9.3.0]tetradecane-13-carboxamide
PubChem CID156611684
Molecular FormulaC24H33N5O4S
Molecular Weight487.63 g/mol
Exact Mass487.23
IUPAC Name2-(benzenesulfonyl)-N-[2-(1H-imidazol-5-yl)ethyl]-10-oxo-2,9-diazabicyclo[9.3.0]tetradecane-13-carboxamide
SMILESO=C(NCCc1cnc[nH]1)C1CC2C(=O)NCCCCCCN(S(=O)(=O)c3ccccc3)C2C1
InChIInChI=1S/C24H33N5O4S/c30-23(27-12-10-19-16-25-17-28-19)18-14-21-22(15-18)29(13-7-2-1-6-11-26-24(21)31)34(32,33)20-8-4-3-5-9-20/h3-5,8-9,16-18,21-22H,1-2,6-7,10-15H2,(H,25,28)(H,26,31)(H,27,30)
InChIKeySJAPGEKGUNDWBR-UHFFFAOYSA-N
XLogP1.84
TPSA124.26 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.63
LogP ≤ 51.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(1S,11R,13R)-N-[2-(1H-indol-3-yl)ethyl]-2-(2-methylpropanoyl)-10-oxo-2,9-diazabicyclo[9.3.0]tetradecane-13-carboxamide
CID 110199223
N-[2-(1H-imidazol-5-yl)ethyl]cyclopent-3-ene-1-carboxamide
CID 64982967
2-[1-[2-(1H-imidazol-5-yl)ethylcarbamoyl]-3-oxopiperazin-2-yl]acetic acid
CID 65231671
N-[2-(1H-imidazol-5-yl)ethyl]piperidine-3-carboxamide
CID 65232091
(2S)-1-(benzenesulfonyl)-N-[2-(1H-indol-3-yl)ethyl]piperidine-2-carboxamide
CID 35769793
N-[2-(1H-imidazol-5-yl)ethyl]-5-methyloxolane-3-carboxamide
CID 114826330
(3R)-N-[2-(1H-imidazol-5-yl)ethyl]-1-[(4-methylphenyl)sulfonylcarbamoylamino]piperidine-3-carboxamide
CID 101074421
N-[2-(1H-imidazol-5-yl)ethyl]piperidine-2-carboxamide
CID 65232472
(3S)-N-[2-(1H-imidazol-5-yl)ethyl]-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
CID 97139662
(2R)-1-[2-(1H-imidazol-5-yl)ethylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 65231667
4-amino-N-[2-(1H-imidazol-5-yl)ethyl]cyclohexane-1-carboxamide
CID 65232143
(3R)-1-cyclopropyl-N-[2-(1H-imidazol-5-yl)ethyl]-6-oxopiperidine-3-carboxamide
CID 97135466

Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonyl)-N-[2-(1H-imidazol-5-yl)ethyl]-10-oxo-2,9-diazabicyclo[9.3.0]tetradecane-13-carboxamide?
The IUPAC name of 2-(benzenesulfonyl)-N-[2-(1H-imidazol-5-yl)ethyl]-10-oxo-2,9-diazabicyclo[9.3.0]tetradecane-13-carboxamide (CID 156611684) is 2-(benzenesulfonyl)-N-[2-(1H-imidazol-5-yl)ethyl]-10-oxo-2,9-diazabicyclo[9.3.0]tetradecane-13-carboxamide.
What is the SMILES notation for 2-(benzenesulfonyl)-N-[2-(1H-imidazol-5-yl)ethyl]-10-oxo-2,9-diazabicyclo[9.3.0]tetradecane-13-carboxamide?
The canonical SMILES for 2-(benzenesulfonyl)-N-[2-(1H-imidazol-5-yl)ethyl]-10-oxo-2,9-diazabicyclo[9.3.0]tetradecane-13-carboxamide is O=C(NCCc1cnc[nH]1)C1CC2C(=O)NCCCCCCN(S(=O)(=O)c3ccccc3)C2C1.
What is the InChIKey of 2-(benzenesulfonyl)-N-[2-(1H-imidazol-5-yl)ethyl]-10-oxo-2,9-diazabicyclo[9.3.0]tetradecane-13-carboxamide?
The InChIKey is SJAPGEKGUNDWBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N5O4S/c30-23(27-12-10-19-16-25-17-28-19)18-14-21-22(15-18)29(13-7-2-1-6-11-26-24(21)31)34(32,33)20-8-4-3-5-9-20/h3-5,8-9,16-18,21-22H,1-2,6-7,10-15H2,(H,25,28)(H,26,31)(H,27,30).
What are the key properties of 2-(benzenesulfonyl)-N-[2-(1H-imidazol-5-yl)ethyl]-10-oxo-2,9-diazabicyclo[9.3.0]tetradecane-13-carboxamide?
2-(benzenesulfonyl)-N-[2-(1H-imidazol-5-yl)ethyl]-10-oxo-2,9-diazabicyclo[9.3.0]tetradecane-13-carboxamide has a molecular weight of 487.63 g/mol, XLogP of 1.84, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonyl)-N-[2-(1H-imidazol-5-yl)ethyl]-10-oxo-2,9-diazabicyclo[9.3.0]tetradecane-13-carboxamide is sourced from PubChem (CID 156611684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).