(Z)-3-[[[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-methylsulfamoyl]amino]prop-2-enimidamide

C21H32N6O3S — CID 163445966

IUPAC(Z)-3-[[[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-methylsulfamoyl]amino]prop-2-enimidamide
SMILES[H]/N=C(N)/C=C\NS(=O)(=O)N(C)c1ccc2c(c1)nc(C(C)(C)C)n2CC1CCOCC1
InChIInChI=1S/C21H32N6O3S/c1-21(2,3)20-25-17-13-16(26(4)31(28,29)24-10-7-19(22)23)5-6-18(17)27(20)14-15-8-11-30-12-9-15/h5-7,10,13,15,24H,8-9,11-12,14H2,1-4H3,(H3,22,23)/b10-7-
InChIKeyBCNQQQWLNUGMPM-YFHOEESVSA-N
MW448.59 g/mol
LogP2.48
Rot. Bonds7

About (Z)-3-[[[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-methylsulfamoyl]amino]prop-2-enimidamide

(Z)-3-[[[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-methylsulfamoyl]amino]prop-2-enimidamide (PubChem CID 163445966) has the molecular formula C21H32N6O3S and a molecular weight of 448.59 g/mol. Its IUPAC name is (Z)-3-[[[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-methylsulfamoyl]amino]prop-2-enimidamide.

Molecular Properties

Compound Name(Z)-3-[[[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-methylsulfamoyl]amino]prop-2-enimidamide
PubChem CID163445966
Molecular FormulaC21H32N6O3S
Molecular Weight448.59 g/mol
Exact Mass448.23
IUPAC Name(Z)-3-[[[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-methylsulfamoyl]amino]prop-2-enimidamide
SMILES[H]/N=C(N)/C=C\NS(=O)(=O)N(C)c1ccc2c(c1)nc(C(C)(C)C)n2CC1CCOCC1
InChIInChI=1S/C21H32N6O3S/c1-21(2,3)20-25-17-13-16(26(4)31(28,29)24-10-7-19(22)23)5-6-18(17)27(20)14-15-8-11-30-12-9-15/h5-7,10,13,15,24H,8-9,11-12,14H2,1-4H3,(H3,22,23)/b10-7-
InChIKeyBCNQQQWLNUGMPM-YFHOEESVSA-N
XLogP2.48
TPSA126.33 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.59
LogP ≤ 52.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze (Z)-3-[[[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-methylsulfamoyl]amino]prop-2-enimidamide with MolForge

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Launch Full Analysis

Related Compounds

N-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-N-methylbenzenesulfonamide
CID 11282152
1-[[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-methylsulfamoyl]azetidine-3-carboxylic acid
CID 91460805
N-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-N-methyl-4-propanoylpiperazine-1-sulfonamide
CID 11691914
4-amino-N-[2-(2-methoxypropan-2-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-N-methylbenzenesulfonamide
CID 58836953
N-[1-[[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-methylsulfamoyl]azetidin-3-yl]propanamide
CID 11511525
4-[[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-methylsulfamoyl]-N-(2-methylbutan-2-yl)piperazine-1-carboxamide
CID 143204220
1-[[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-methylsulfamoyl]-N-ethylpyrazole-3-carboxamide
CID 69348187
[2-[methyl-[1-(oxan-4-ylmethyl)-2-(trifluoromethyl)benzimidazol-5-yl]sulfamoyl]phenyl]urea
CID 90921357
N-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-N-methyl-4-(1,2-oxazolidine-2-carbonyl)benzenesulfonamide
CID 11577453
1-[[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-methylsulfamoyl]-N-cyclopropylimidazole-4-carboxamide
CID 69344338
N-[2-(1,1-difluoroethyl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-N-methylbenzenesulfonamide
CID 11385374
N-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-4-(hydroxymethyl)-N-methylbenzenesulfinamide
CID 143203873

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[[[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-methylsulfamoyl]amino]prop-2-enimidamide?
The IUPAC name of (Z)-3-[[[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-methylsulfamoyl]amino]prop-2-enimidamide (CID 163445966) is (Z)-3-[[[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-methylsulfamoyl]amino]prop-2-enimidamide.
What is the SMILES notation for (Z)-3-[[[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-methylsulfamoyl]amino]prop-2-enimidamide?
The canonical SMILES for (Z)-3-[[[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-methylsulfamoyl]amino]prop-2-enimidamide is [H]/N=C(N)/C=C\NS(=O)(=O)N(C)c1ccc2c(c1)nc(C(C)(C)C)n2CC1CCOCC1.
What is the InChIKey of (Z)-3-[[[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-methylsulfamoyl]amino]prop-2-enimidamide?
The InChIKey is BCNQQQWLNUGMPM-YFHOEESVSA-N. The full InChI is InChI=1S/C21H32N6O3S/c1-21(2,3)20-25-17-13-16(26(4)31(28,29)24-10-7-19(22)23)5-6-18(17)27(20)14-15-8-11-30-12-9-15/h5-7,10,13,15,24H,8-9,11-12,14H2,1-4H3,(H3,22,23)/b10-7-.
What are the key properties of (Z)-3-[[[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-methylsulfamoyl]amino]prop-2-enimidamide?
(Z)-3-[[[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-methylsulfamoyl]amino]prop-2-enimidamide has a molecular weight of 448.59 g/mol, XLogP of 2.48, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[[[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-methylsulfamoyl]amino]prop-2-enimidamide is sourced from PubChem (CID 163445966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).