2-chloro-N-[[3-(1-methylimidazol-4-yl)sulfonyl-6-pyridin-2-yl-3-azabicyclo[3.1.0]hexan-6-yl]methyl]benzamide

C22H22ClN5O3S — CID 59529961

IUPAC2-chloro-N-[[3-(1-methylimidazol-4-yl)sulfonyl-6-pyridin-2-yl-3-azabicyclo[3.1.0]hexan-6-yl]methyl]benzamide
SMILESCn1cnc(S(=O)(=O)N2CC3C(C2)C3(CNC(=O)c2ccccc2Cl)c2ccccn2)c1
InChIInChI=1S/C22H22ClN5O3S/c1-27-12-20(26-14-27)32(30,31)28-10-16-17(11-28)22(16,19-8-4-5-9-24-19)13-25-21(29)15-6-2-3-7-18(15)23/h2-9,12,14,16-17H,10-11,13H2,1H3,(H,25,29)
InChIKeyLKZGMQBQMZFXTF-UHFFFAOYSA-N
MW471.97 g/mol
LogP2.09
Rot. Bonds6

About 2-chloro-N-[[3-(1-methylimidazol-4-yl)sulfonyl-6-pyridin-2-yl-3-azabicyclo[3.1.0]hexan-6-yl]methyl]benzamide

2-chloro-N-[[3-(1-methylimidazol-4-yl)sulfonyl-6-pyridin-2-yl-3-azabicyclo[3.1.0]hexan-6-yl]methyl]benzamide (PubChem CID 59529961) has the molecular formula C22H22ClN5O3S and a molecular weight of 471.97 g/mol. Its IUPAC name is 2-chloro-N-[[3-(1-methylimidazol-4-yl)sulfonyl-6-pyridin-2-yl-3-azabicyclo[3.1.0]hexan-6-yl]methyl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[[3-(1-methylimidazol-4-yl)sulfonyl-6-pyridin-2-yl-3-azabicyclo[3.1.0]hexan-6-yl]methyl]benzamide
PubChem CID59529961
Molecular FormulaC22H22ClN5O3S
Molecular Weight471.97 g/mol
Exact Mass471.11
IUPAC Name2-chloro-N-[[3-(1-methylimidazol-4-yl)sulfonyl-6-pyridin-2-yl-3-azabicyclo[3.1.0]hexan-6-yl]methyl]benzamide
SMILESCn1cnc(S(=O)(=O)N2CC3C(C2)C3(CNC(=O)c2ccccc2Cl)c2ccccn2)c1
InChIInChI=1S/C22H22ClN5O3S/c1-27-12-20(26-14-27)32(30,31)28-10-16-17(11-28)22(16,19-8-4-5-9-24-19)13-25-21(29)15-6-2-3-7-18(15)23/h2-9,12,14,16-17H,10-11,13H2,1H3,(H,25,29)
InChIKeyLKZGMQBQMZFXTF-UHFFFAOYSA-N
XLogP2.09
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.97
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[[3-(1-methylimidazol-4-yl)sulfonyl-6-pyridin-2-yl-3-azabicyclo[3.1.0]hexan-6-yl]methyl]benzamide?
The IUPAC name of 2-chloro-N-[[3-(1-methylimidazol-4-yl)sulfonyl-6-pyridin-2-yl-3-azabicyclo[3.1.0]hexan-6-yl]methyl]benzamide (CID 59529961) is 2-chloro-N-[[3-(1-methylimidazol-4-yl)sulfonyl-6-pyridin-2-yl-3-azabicyclo[3.1.0]hexan-6-yl]methyl]benzamide.
What is the SMILES notation for 2-chloro-N-[[3-(1-methylimidazol-4-yl)sulfonyl-6-pyridin-2-yl-3-azabicyclo[3.1.0]hexan-6-yl]methyl]benzamide?
The canonical SMILES for 2-chloro-N-[[3-(1-methylimidazol-4-yl)sulfonyl-6-pyridin-2-yl-3-azabicyclo[3.1.0]hexan-6-yl]methyl]benzamide is Cn1cnc(S(=O)(=O)N2CC3C(C2)C3(CNC(=O)c2ccccc2Cl)c2ccccn2)c1.
What is the InChIKey of 2-chloro-N-[[3-(1-methylimidazol-4-yl)sulfonyl-6-pyridin-2-yl-3-azabicyclo[3.1.0]hexan-6-yl]methyl]benzamide?
The InChIKey is LKZGMQBQMZFXTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN5O3S/c1-27-12-20(26-14-27)32(30,31)28-10-16-17(11-28)22(16,19-8-4-5-9-24-19)13-25-21(29)15-6-2-3-7-18(15)23/h2-9,12,14,16-17H,10-11,13H2,1H3,(H,25,29).
What are the key properties of 2-chloro-N-[[3-(1-methylimidazol-4-yl)sulfonyl-6-pyridin-2-yl-3-azabicyclo[3.1.0]hexan-6-yl]methyl]benzamide?
2-chloro-N-[[3-(1-methylimidazol-4-yl)sulfonyl-6-pyridin-2-yl-3-azabicyclo[3.1.0]hexan-6-yl]methyl]benzamide has a molecular weight of 471.97 g/mol, XLogP of 2.09, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[[3-(1-methylimidazol-4-yl)sulfonyl-6-pyridin-2-yl-3-azabicyclo[3.1.0]hexan-6-yl]methyl]benzamide is sourced from PubChem (CID 59529961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).