N-[4-(3,4,5,6-tetrahydro-2H-[1,3,6]triazocino[1,2-a]benzimidazol-1-ylsulfonyl)phenyl]methanesulfonamide

C18H21N5O4S2 — CID 14625398

IUPACN-[4-(3,4,5,6-tetrahydro-2H-[1,3,6]triazocino[1,2-a]benzimidazol-1-ylsulfonyl)phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc(S(=O)(=O)N2CCNCCn3c2nc2ccccc23)cc1
InChIInChI=1S/C18H21N5O4S2/c1-28(24,25)21-14-6-8-15(9-7-14)29(26,27)23-13-11-19-10-12-22-17-5-3-2-4-16(17)20-18(22)23/h2-9,19,21H,10-13H2,1H3
InChIKeyWZTZCHXDCCOLGU-UHFFFAOYSA-N
MW435.53 g/mol
LogP1.21
Rot. Bonds4

About N-[4-(3,4,5,6-tetrahydro-2H-[1,3,6]triazocino[1,2-a]benzimidazol-1-ylsulfonyl)phenyl]methanesulfonamide

N-[4-(3,4,5,6-tetrahydro-2H-[1,3,6]triazocino[1,2-a]benzimidazol-1-ylsulfonyl)phenyl]methanesulfonamide (PubChem CID 14625398) has the molecular formula C18H21N5O4S2 and a molecular weight of 435.53 g/mol. Its IUPAC name is N-[4-(3,4,5,6-tetrahydro-2H-[1,3,6]triazocino[1,2-a]benzimidazol-1-ylsulfonyl)phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-(3,4,5,6-tetrahydro-2H-[1,3,6]triazocino[1,2-a]benzimidazol-1-ylsulfonyl)phenyl]methanesulfonamide
PubChem CID14625398
Molecular FormulaC18H21N5O4S2
Molecular Weight435.53 g/mol
Exact Mass435.10
IUPAC NameN-[4-(3,4,5,6-tetrahydro-2H-[1,3,6]triazocino[1,2-a]benzimidazol-1-ylsulfonyl)phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc(S(=O)(=O)N2CCNCCn3c2nc2ccccc23)cc1
InChIInChI=1S/C18H21N5O4S2/c1-28(24,25)21-14-6-8-15(9-7-14)29(26,27)23-13-11-19-10-12-22-17-5-3-2-4-16(17)20-18(22)23/h2-9,19,21H,10-13H2,1H3
InChIKeyWZTZCHXDCCOLGU-UHFFFAOYSA-N
XLogP1.21
TPSA113.40 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.53
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-(3,4,5,6-tetrahydro-2H-[1,3,6]triazocino[1,2-a]benzimidazol-1-ylsulfonyl)phenyl]methanesulfonamide?
The IUPAC name of N-[4-(3,4,5,6-tetrahydro-2H-[1,3,6]triazocino[1,2-a]benzimidazol-1-ylsulfonyl)phenyl]methanesulfonamide (CID 14625398) is N-[4-(3,4,5,6-tetrahydro-2H-[1,3,6]triazocino[1,2-a]benzimidazol-1-ylsulfonyl)phenyl]methanesulfonamide.
What is the SMILES notation for N-[4-(3,4,5,6-tetrahydro-2H-[1,3,6]triazocino[1,2-a]benzimidazol-1-ylsulfonyl)phenyl]methanesulfonamide?
The canonical SMILES for N-[4-(3,4,5,6-tetrahydro-2H-[1,3,6]triazocino[1,2-a]benzimidazol-1-ylsulfonyl)phenyl]methanesulfonamide is CS(=O)(=O)Nc1ccc(S(=O)(=O)N2CCNCCn3c2nc2ccccc23)cc1.
What is the InChIKey of N-[4-(3,4,5,6-tetrahydro-2H-[1,3,6]triazocino[1,2-a]benzimidazol-1-ylsulfonyl)phenyl]methanesulfonamide?
The InChIKey is WZTZCHXDCCOLGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O4S2/c1-28(24,25)21-14-6-8-15(9-7-14)29(26,27)23-13-11-19-10-12-22-17-5-3-2-4-16(17)20-18(22)23/h2-9,19,21H,10-13H2,1H3.
What are the key properties of N-[4-(3,4,5,6-tetrahydro-2H-[1,3,6]triazocino[1,2-a]benzimidazol-1-ylsulfonyl)phenyl]methanesulfonamide?
N-[4-(3,4,5,6-tetrahydro-2H-[1,3,6]triazocino[1,2-a]benzimidazol-1-ylsulfonyl)phenyl]methanesulfonamide has a molecular weight of 435.53 g/mol, XLogP of 1.21, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3,4,5,6-tetrahydro-2H-[1,3,6]triazocino[1,2-a]benzimidazol-1-ylsulfonyl)phenyl]methanesulfonamide is sourced from PubChem (CID 14625398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).