3-(1H-benzimidazol-2-yl)-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]propanamide

C22H25N5O3S — CID 27450180

IUPAC3-(1H-benzimidazol-2-yl)-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]propanamide
SMILESO=C(CCc1nc2ccccc2[nH]1)Nc1cccc(S(=O)(=O)NC2=NCCCCC2)c1
InChIInChI=1S/C22H25N5O3S/c28-22(13-12-21-25-18-9-3-4-10-19(18)26-21)24-16-7-6-8-17(15-16)31(29,30)27-20-11-2-1-5-14-23-20/h3-4,6-10,15H,1-2,5,11-14H2,(H,23,27)(H,24,28)(H,25,26)
InChIKeyQSVCEBUEDXAWER-UHFFFAOYSA-N
MW439.54 g/mol
LogP3.38
Rot. Bonds6

About 3-(1H-benzimidazol-2-yl)-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]propanamide

3-(1H-benzimidazol-2-yl)-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]propanamide (PubChem CID 27450180) has the molecular formula C22H25N5O3S and a molecular weight of 439.54 g/mol. Its IUPAC name is 3-(1H-benzimidazol-2-yl)-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]propanamide.

Molecular Properties

Compound Name3-(1H-benzimidazol-2-yl)-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]propanamide
PubChem CID27450180
Molecular FormulaC22H25N5O3S
Molecular Weight439.54 g/mol
Exact Mass439.17
IUPAC Name3-(1H-benzimidazol-2-yl)-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]propanamide
SMILESO=C(CCc1nc2ccccc2[nH]1)Nc1cccc(S(=O)(=O)NC2=NCCCCC2)c1
InChIInChI=1S/C22H25N5O3S/c28-22(13-12-21-25-18-9-3-4-10-19(18)26-21)24-16-7-6-8-17(15-16)31(29,30)27-20-11-2-1-5-14-23-20/h3-4,6-10,15H,1-2,5,11-14H2,(H,23,27)(H,24,28)(H,25,26)
InChIKeyQSVCEBUEDXAWER-UHFFFAOYSA-N
XLogP3.38
TPSA116.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.54
LogP ≤ 53.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(1H-benzimidazol-2-yl)-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]propanamide?
The IUPAC name of 3-(1H-benzimidazol-2-yl)-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]propanamide (CID 27450180) is 3-(1H-benzimidazol-2-yl)-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]propanamide.
What is the SMILES notation for 3-(1H-benzimidazol-2-yl)-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]propanamide?
The canonical SMILES for 3-(1H-benzimidazol-2-yl)-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]propanamide is O=C(CCc1nc2ccccc2[nH]1)Nc1cccc(S(=O)(=O)NC2=NCCCCC2)c1.
What is the InChIKey of 3-(1H-benzimidazol-2-yl)-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]propanamide?
The InChIKey is QSVCEBUEDXAWER-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O3S/c28-22(13-12-21-25-18-9-3-4-10-19(18)26-21)24-16-7-6-8-17(15-16)31(29,30)27-20-11-2-1-5-14-23-20/h3-4,6-10,15H,1-2,5,11-14H2,(H,23,27)(H,24,28)(H,25,26).
What are the key properties of 3-(1H-benzimidazol-2-yl)-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]propanamide?
3-(1H-benzimidazol-2-yl)-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]propanamide has a molecular weight of 439.54 g/mol, XLogP of 3.38, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-benzimidazol-2-yl)-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]propanamide is sourced from PubChem (CID 27450180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).