4-[[5-[cyclohexyl(methylsulfonyl)amino]-1-methylbenzimidazol-2-yl]methyl]benzenecarboximidamide;hydrochloride

C23H30ClN5O2S — CID 158568271

IUPAC4-[[5-[cyclohexyl(methylsulfonyl)amino]-1-methylbenzimidazol-2-yl]methyl]benzenecarboximidamide;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc(Cc2nc3cc(N(C4CCCCC4)S(C)(=O)=O)ccc3n2C)cc1
InChIInChI=1S/C23H29N5O2S.ClH/c1-27-21-13-12-19(28(31(2,29)30)18-6-4-3-5-7-18)15-20(21)26-22(27)14-16-8-10-17(11-9-16)23(24)25;/h8-13,15,18H,3-7,14H2,1-2H3,(H3,24,25);1H
InChIKeyHRTHNZCPJCTSQC-UHFFFAOYSA-N
MW476.05 g/mol
LogP3.97
Rot. Bonds6

About 4-[[5-[cyclohexyl(methylsulfonyl)amino]-1-methylbenzimidazol-2-yl]methyl]benzenecarboximidamide;hydrochloride

4-[[5-[cyclohexyl(methylsulfonyl)amino]-1-methylbenzimidazol-2-yl]methyl]benzenecarboximidamide;hydrochloride (PubChem CID 158568271) has the molecular formula C23H30ClN5O2S and a molecular weight of 476.05 g/mol. Its IUPAC name is 4-[[5-[cyclohexyl(methylsulfonyl)amino]-1-methylbenzimidazol-2-yl]methyl]benzenecarboximidamide;hydrochloride.

Molecular Properties

Compound Name4-[[5-[cyclohexyl(methylsulfonyl)amino]-1-methylbenzimidazol-2-yl]methyl]benzenecarboximidamide;hydrochloride
PubChem CID158568271
Molecular FormulaC23H30ClN5O2S
Molecular Weight476.05 g/mol
Exact Mass475.18
IUPAC Name4-[[5-[cyclohexyl(methylsulfonyl)amino]-1-methylbenzimidazol-2-yl]methyl]benzenecarboximidamide;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc(Cc2nc3cc(N(C4CCCCC4)S(C)(=O)=O)ccc3n2C)cc1
InChIInChI=1S/C23H29N5O2S.ClH/c1-27-21-13-12-19(28(31(2,29)30)18-6-4-3-5-7-18)15-20(21)26-22(27)14-16-8-10-17(11-9-16)23(24)25;/h8-13,15,18H,3-7,14H2,1-2H3,(H3,24,25);1H
InChIKeyHRTHNZCPJCTSQC-UHFFFAOYSA-N
XLogP3.97
TPSA105.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.05
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[(4-cyanophenyl)methyl]-1-methylbenzimidazol-5-yl]-N-cyclopentylmethanesulfonamide
CID 23302680
4-[[1-methyl-5-(2-oxopiperidin-1-yl)benzimidazol-2-yl]methyl]benzenecarboximidamide;hydrochloride
CID 23302881
ethyl 3-[[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]-cyclopentylamino]propanoate;hydrochloride
CID 18412709
2-[(4-carbamimidoylphenyl)methyl]-N,1-dimethyl-N-pyridin-3-ylbenzimidazole-5-carboxamide;hydrochloride
CID 23302227
3-[[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]-cyclopentylamino]propanoic acid
CID 18412505
2-[[2-[(4-carbamimidoylphenyl)methyl]-1-methylbenzimidazol-5-yl]-quinolin-8-ylsulfonylamino]acetic acid;hydrochloride
CID 23302796
4-[2-[(4-carbamimidoylphenyl)methyl]-5-[cyclohexanecarbonyl(methyl)amino]benzimidazol-1-yl]butanoic acid
CID 23302645
ethyl 3-[[2-[(4-carbamimidoylphenyl)methyl]-1-methylbenzimidazol-5-yl]sulfonyl-ethylamino]propanoate;hydrochloride
CID 23302682
ethyl 4-[2-[(4-carbamimidoylphenyl)methyl]-5-[cyclohexyl(methyl)carbamoyl]benzimidazol-1-yl]butanoate
CID 23302416
4-[[1-methyl-5-(naphthalen-2-ylsulfonylamino)benzimidazol-2-yl]methyl]benzenecarboximidamide
CID 11113432
4-[[1-methyl-5-(pyridin-3-ylsulfonylamino)benzimidazol-2-yl]methyl]benzenecarboximidamide
CID 10873499
4-[2-[5-[benzenesulfonyl-[(1-benzylpyrrolidin-3-yl)methyl]amino]-1-methylbenzimidazol-2-yl]ethyl]benzenecarboximidamide
CID 22621820

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[cyclohexyl(methylsulfonyl)amino]-1-methylbenzimidazol-2-yl]methyl]benzenecarboximidamide;hydrochloride?
The IUPAC name of 4-[[5-[cyclohexyl(methylsulfonyl)amino]-1-methylbenzimidazol-2-yl]methyl]benzenecarboximidamide;hydrochloride (CID 158568271) is 4-[[5-[cyclohexyl(methylsulfonyl)amino]-1-methylbenzimidazol-2-yl]methyl]benzenecarboximidamide;hydrochloride.
What is the SMILES notation for 4-[[5-[cyclohexyl(methylsulfonyl)amino]-1-methylbenzimidazol-2-yl]methyl]benzenecarboximidamide;hydrochloride?
The canonical SMILES for 4-[[5-[cyclohexyl(methylsulfonyl)amino]-1-methylbenzimidazol-2-yl]methyl]benzenecarboximidamide;hydrochloride is Cl.[H]/N=C(\N)c1ccc(Cc2nc3cc(N(C4CCCCC4)S(C)(=O)=O)ccc3n2C)cc1.
What is the InChIKey of 4-[[5-[cyclohexyl(methylsulfonyl)amino]-1-methylbenzimidazol-2-yl]methyl]benzenecarboximidamide;hydrochloride?
The InChIKey is HRTHNZCPJCTSQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O2S.ClH/c1-27-21-13-12-19(28(31(2,29)30)18-6-4-3-5-7-18)15-20(21)26-22(27)14-16-8-10-17(11-9-16)23(24)25;/h8-13,15,18H,3-7,14H2,1-2H3,(H3,24,25);1H.
What are the key properties of 4-[[5-[cyclohexyl(methylsulfonyl)amino]-1-methylbenzimidazol-2-yl]methyl]benzenecarboximidamide;hydrochloride?
4-[[5-[cyclohexyl(methylsulfonyl)amino]-1-methylbenzimidazol-2-yl]methyl]benzenecarboximidamide;hydrochloride has a molecular weight of 476.05 g/mol, XLogP of 3.97, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[cyclohexyl(methylsulfonyl)amino]-1-methylbenzimidazol-2-yl]methyl]benzenecarboximidamide;hydrochloride is sourced from PubChem (CID 158568271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).