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

C21H25ClN4O3S — CID 46831197

IUPAC2-chloro-N-[[6-(cyclopropylmethyl)-3-(1-methylimidazol-4-yl)sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]methyl]benzamide
SMILESCn1cnc(S(=O)(=O)N2CC3C(C2)C3(CNC(=O)c2ccccc2Cl)CC2CC2)c1
InChIInChI=1S/C21H25ClN4O3S/c1-25-11-19(24-13-25)30(28,29)26-9-16-17(10-26)21(16,8-14-6-7-14)12-23-20(27)15-4-2-3-5-18(15)22/h2-5,11,13-14,16-17H,6-10,12H2,1H3,(H,23,27)
InChIKeyZSSMTHIDAFTJDB-UHFFFAOYSA-N
MW448.98 g/mol
LogP2.54
Rot. Bonds7

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

2-chloro-N-[[6-(cyclopropylmethyl)-3-(1-methylimidazol-4-yl)sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]methyl]benzamide (PubChem CID 46831197) has the molecular formula C21H25ClN4O3S and a molecular weight of 448.98 g/mol. Its IUPAC name is 2-chloro-N-[[6-(cyclopropylmethyl)-3-(1-methylimidazol-4-yl)sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]methyl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[[6-(cyclopropylmethyl)-3-(1-methylimidazol-4-yl)sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]methyl]benzamide
PubChem CID46831197
Molecular FormulaC21H25ClN4O3S
Molecular Weight448.98 g/mol
Exact Mass448.13
IUPAC Name2-chloro-N-[[6-(cyclopropylmethyl)-3-(1-methylimidazol-4-yl)sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]methyl]benzamide
SMILESCn1cnc(S(=O)(=O)N2CC3C(C2)C3(CNC(=O)c2ccccc2Cl)CC2CC2)c1
InChIInChI=1S/C21H25ClN4O3S/c1-25-11-19(24-13-25)30(28,29)26-9-16-17(10-26)21(16,8-14-6-7-14)12-23-20(27)15-4-2-3-5-18(15)22/h2-5,11,13-14,16-17H,6-10,12H2,1H3,(H,23,27)
InChIKeyZSSMTHIDAFTJDB-UHFFFAOYSA-N
XLogP2.54
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.98
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[[6-(cyclopropylmethyl)-3-(1-methylimidazol-4-yl)sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]methyl]benzamide?
The IUPAC name of 2-chloro-N-[[6-(cyclopropylmethyl)-3-(1-methylimidazol-4-yl)sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]methyl]benzamide (CID 46831197) is 2-chloro-N-[[6-(cyclopropylmethyl)-3-(1-methylimidazol-4-yl)sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]methyl]benzamide.
What is the SMILES notation for 2-chloro-N-[[6-(cyclopropylmethyl)-3-(1-methylimidazol-4-yl)sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]methyl]benzamide?
The canonical SMILES for 2-chloro-N-[[6-(cyclopropylmethyl)-3-(1-methylimidazol-4-yl)sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]methyl]benzamide is Cn1cnc(S(=O)(=O)N2CC3C(C2)C3(CNC(=O)c2ccccc2Cl)CC2CC2)c1.
What is the InChIKey of 2-chloro-N-[[6-(cyclopropylmethyl)-3-(1-methylimidazol-4-yl)sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]methyl]benzamide?
The InChIKey is ZSSMTHIDAFTJDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN4O3S/c1-25-11-19(24-13-25)30(28,29)26-9-16-17(10-26)21(16,8-14-6-7-14)12-23-20(27)15-4-2-3-5-18(15)22/h2-5,11,13-14,16-17H,6-10,12H2,1H3,(H,23,27).
What are the key properties of 2-chloro-N-[[6-(cyclopropylmethyl)-3-(1-methylimidazol-4-yl)sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]methyl]benzamide?
2-chloro-N-[[6-(cyclopropylmethyl)-3-(1-methylimidazol-4-yl)sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]methyl]benzamide has a molecular weight of 448.98 g/mol, XLogP of 2.54, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[[6-(cyclopropylmethyl)-3-(1-methylimidazol-4-yl)sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]methyl]benzamide is sourced from PubChem (CID 46831197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).