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

C18H21N5O4S2 — CID 135708779

IUPACN-[4-(2,3,5,6-tetrahydro-1H-[1,3,6]triazocino[1,2-a]benzimidazol-4-ylsulfonyl)phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc(S(=O)(=O)N2CCNc3nc4ccccc4n3CC2)cc1
InChIInChI=1S/C18H21N5O4S2/c1-28(24,25)21-14-6-8-15(9-7-14)29(26,27)22-11-10-19-18-20-16-4-2-3-5-17(16)23(18)13-12-22/h2-9,21H,10-13H2,1H3,(H,19,20)
InChIKeyQHENLGPANUIRFY-UHFFFAOYSA-N
MW435.53 g/mol
LogP1.52
Rot. Bonds4

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

N-[4-(2,3,5,6-tetrahydro-1H-[1,3,6]triazocino[1,2-a]benzimidazol-4-ylsulfonyl)phenyl]methanesulfonamide (PubChem CID 135708779) has the molecular formula C18H21N5O4S2 and a molecular weight of 435.53 g/mol. Its IUPAC name is N-[4-(2,3,5,6-tetrahydro-1H-[1,3,6]triazocino[1,2-a]benzimidazol-4-ylsulfonyl)phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-(2,3,5,6-tetrahydro-1H-[1,3,6]triazocino[1,2-a]benzimidazol-4-ylsulfonyl)phenyl]methanesulfonamide
PubChem CID135708779
Molecular FormulaC18H21N5O4S2
Molecular Weight435.53 g/mol
Exact Mass435.10
IUPAC NameN-[4-(2,3,5,6-tetrahydro-1H-[1,3,6]triazocino[1,2-a]benzimidazol-4-ylsulfonyl)phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc(S(=O)(=O)N2CCNc3nc4ccccc4n3CC2)cc1
InChIInChI=1S/C18H21N5O4S2/c1-28(24,25)21-14-6-8-15(9-7-14)29(26,27)22-11-10-19-18-20-16-4-2-3-5-17(16)23(18)13-12-22/h2-9,21H,10-13H2,1H3,(H,19,20)
InChIKeyQHENLGPANUIRFY-UHFFFAOYSA-N
XLogP1.52
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 ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[4-(3,4,5,6-tetrahydro-2H-[1,3,6]triazocino[1,2-a]benzimidazol-1-ylsulfonyl)phenyl]methanesulfonamide
CID 14625398
N-[4-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]sulfonylphenyl]methanesulfonamide
CID 100829547
N-[2-(1,2-dihydroimidazo[1,2-a]benzimidazol-3-yl)ethyl]-4-(methanesulfonamido)-N-methylbenzenesulfonamide
CID 15142713
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CID 110872466
N-[4-(1,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]benzimidazol-2-ylsulfonyl)phenyl]acetamide
CID 155900012
4-(methanesulfonamido)-N-(4-pyrrolidin-1-ylsulfonylphenyl)benzamide
CID 2976948
2-(3,4-dimethoxyphenyl)sulfonyl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole
CID 20866198
4-[4-(methylamino)phenyl]sulfonylpiperazin-2-one
CID 43154652
2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-3-methylquinoxaline
CID 31007687
4-(methanesulfonamido)-N-(4-piperidin-1-ylsulfonylphenyl)benzamide
CID 2978605
2-(1-methylbenzimidazol-2-yl)sulfanyl-N-(4-piperidin-1-ylsulfonylphenyl)propanamide
CID 42975704
4-(methanesulfonamido)-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]benzenesulfonamide
CID 30126367

Frequently Asked Questions

What is the IUPAC name of N-[4-(2,3,5,6-tetrahydro-1H-[1,3,6]triazocino[1,2-a]benzimidazol-4-ylsulfonyl)phenyl]methanesulfonamide?
The IUPAC name of N-[4-(2,3,5,6-tetrahydro-1H-[1,3,6]triazocino[1,2-a]benzimidazol-4-ylsulfonyl)phenyl]methanesulfonamide (CID 135708779) is N-[4-(2,3,5,6-tetrahydro-1H-[1,3,6]triazocino[1,2-a]benzimidazol-4-ylsulfonyl)phenyl]methanesulfonamide.
What is the SMILES notation for N-[4-(2,3,5,6-tetrahydro-1H-[1,3,6]triazocino[1,2-a]benzimidazol-4-ylsulfonyl)phenyl]methanesulfonamide?
The canonical SMILES for N-[4-(2,3,5,6-tetrahydro-1H-[1,3,6]triazocino[1,2-a]benzimidazol-4-ylsulfonyl)phenyl]methanesulfonamide is CS(=O)(=O)Nc1ccc(S(=O)(=O)N2CCNc3nc4ccccc4n3CC2)cc1.
What is the InChIKey of N-[4-(2,3,5,6-tetrahydro-1H-[1,3,6]triazocino[1,2-a]benzimidazol-4-ylsulfonyl)phenyl]methanesulfonamide?
The InChIKey is QHENLGPANUIRFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O4S2/c1-28(24,25)21-14-6-8-15(9-7-14)29(26,27)22-11-10-19-18-20-16-4-2-3-5-17(16)23(18)13-12-22/h2-9,21H,10-13H2,1H3,(H,19,20).
What are the key properties of N-[4-(2,3,5,6-tetrahydro-1H-[1,3,6]triazocino[1,2-a]benzimidazol-4-ylsulfonyl)phenyl]methanesulfonamide?
N-[4-(2,3,5,6-tetrahydro-1H-[1,3,6]triazocino[1,2-a]benzimidazol-4-ylsulfonyl)phenyl]methanesulfonamide has a molecular weight of 435.53 g/mol, XLogP of 1.52, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2,3,5,6-tetrahydro-1H-[1,3,6]triazocino[1,2-a]benzimidazol-4-ylsulfonyl)phenyl]methanesulfonamide is sourced from PubChem (CID 135708779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).