methyl N-[4-[2-[5-[benzenesulfonyl-[2-(diethylamino)ethyl]amino]-1-methylbenzimidazol-2-yl]ethyl]benzenecarboximidoyl]carbamate

C31H38N6O4S — CID 173270194

IUPACmethyl N-[4-[2-[5-[benzenesulfonyl-[2-(diethylamino)ethyl]amino]-1-methylbenzimidazol-2-yl]ethyl]benzenecarboximidoyl]carbamate
SMILES[H]/N=C(\NC(=O)OC)c1ccc(CCc2nc3cc(N(CCN(CC)CC)S(=O)(=O)c4ccccc4)ccc3n2C)cc1
InChIInChI=1S/C31H38N6O4S/c1-5-36(6-2)20-21-37(42(39,40)26-10-8-7-9-11-26)25-17-18-28-27(22-25)33-29(35(28)3)19-14-23-12-15-24(16-13-23)30(32)34-31(38)41-4/h7-13,15-18,22H,5-6,14,19-21H2,1-4H3,(H2,32,34,38)
InChIKeyAVGOJCAUJYHAGT-UHFFFAOYSA-N
MW590.75 g/mol
LogP4.58
Rot. Bonds12

About methyl N-[4-[2-[5-[benzenesulfonyl-[2-(diethylamino)ethyl]amino]-1-methylbenzimidazol-2-yl]ethyl]benzenecarboximidoyl]carbamate

methyl N-[4-[2-[5-[benzenesulfonyl-[2-(diethylamino)ethyl]amino]-1-methylbenzimidazol-2-yl]ethyl]benzenecarboximidoyl]carbamate (PubChem CID 173270194) has the molecular formula C31H38N6O4S and a molecular weight of 590.75 g/mol. Its IUPAC name is methyl N-[4-[2-[5-[benzenesulfonyl-[2-(diethylamino)ethyl]amino]-1-methylbenzimidazol-2-yl]ethyl]benzenecarboximidoyl]carbamate.

Molecular Properties

Compound Namemethyl N-[4-[2-[5-[benzenesulfonyl-[2-(diethylamino)ethyl]amino]-1-methylbenzimidazol-2-yl]ethyl]benzenecarboximidoyl]carbamate
PubChem CID173270194
Molecular FormulaC31H38N6O4S
Molecular Weight590.75 g/mol
Exact Mass590.27
IUPAC Namemethyl N-[4-[2-[5-[benzenesulfonyl-[2-(diethylamino)ethyl]amino]-1-methylbenzimidazol-2-yl]ethyl]benzenecarboximidoyl]carbamate
SMILES[H]/N=C(\NC(=O)OC)c1ccc(CCc2nc3cc(N(CCN(CC)CC)S(=O)(=O)c4ccccc4)ccc3n2C)cc1
InChIInChI=1S/C31H38N6O4S/c1-5-36(6-2)20-21-37(42(39,40)26-10-8-7-9-11-26)25-17-18-28-27(22-25)33-29(35(28)3)19-14-23-12-15-24(16-13-23)30(32)34-31(38)41-4/h7-13,15-18,22H,5-6,14,19-21H2,1-4H3,(H2,32,34,38)
InChIKeyAVGOJCAUJYHAGT-UHFFFAOYSA-N
XLogP4.58
TPSA120.62 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.75
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

4-[2-[5-[2-(diethylamino)ethyl-(4-methoxyphenyl)sulfonylamino]-1-methylbenzimidazol-2-yl]ethyl]benzenecarboximidamide;trihydrochloride
CID 18473755
4-[2-[5-[2-(diethylamino)ethyl-[3-(2-phenylpropan-2-yl)phenyl]sulfonylamino]-1-methylbenzimidazol-2-yl]ethyl]benzenecarboximidamide
CID 18473753
N-[2-[2-(4-cyanophenyl)ethyl]-1-methylbenzimidazol-5-yl]-N-[2-(diethylamino)ethyl]benzenesulfonamide
CID 22621836
4-[2-[5-[(4-tert-butylphenyl)sulfonyl-[2-(diethylamino)ethyl]amino]-1-methylbenzimidazol-2-yl]ethyl]benzenecarboximidamide
CID 18473762
N-[2-[2-(4-aminophenyl)ethyl]-1-methylbenzimidazol-5-yl]-N-[3-(diethylamino)propyl]benzenesulfonamide
CID 22621828
ethyl 4-amino-3-[5-[benzenesulfonyl-[2-(diethylamino)ethyl]amino]-2-[(4-carbamimidoylphenyl)methyl]benzimidazol-1-yl]-4-oxobutanoate;dihydrochloride
CID 139905745
2-[2-[4-(N-hexoxycarbonylcarbamimidoyl)phenyl]ethyl]-1-methylbenzimidazole-5-carboxylic acid
CID 172854906
4-[2-[5-[benzenesulfonyl-[(1-benzylpyrrolidin-3-yl)methyl]amino]-1-methylbenzimidazol-2-yl]ethyl]benzenecarboximidamide
CID 22621820
methyl 4-(N-[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]anilino)butanoate
CID 18412611
ethyl 2-[5-[benzenesulfonyl-[2-(dimethylamino)ethyl]amino]-2-[(4-carbamimidoylphenyl)methyl]benzimidazol-1-yl]acetate;dihydrochloride
CID 23302859
N-[amino-[4-[2-[5-[2-(dimethylamino)ethyl-[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-1-methylbenzimidazol-2-yl]ethyl]phenyl]methylidene]benzamide
CID 22087125
methyl 4-(N-[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]anilino)butanoate;dihydrochloride
CID 18412610

Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[2-[5-[benzenesulfonyl-[2-(diethylamino)ethyl]amino]-1-methylbenzimidazol-2-yl]ethyl]benzenecarboximidoyl]carbamate?
The IUPAC name of methyl N-[4-[2-[5-[benzenesulfonyl-[2-(diethylamino)ethyl]amino]-1-methylbenzimidazol-2-yl]ethyl]benzenecarboximidoyl]carbamate (CID 173270194) is methyl N-[4-[2-[5-[benzenesulfonyl-[2-(diethylamino)ethyl]amino]-1-methylbenzimidazol-2-yl]ethyl]benzenecarboximidoyl]carbamate.
What is the SMILES notation for methyl N-[4-[2-[5-[benzenesulfonyl-[2-(diethylamino)ethyl]amino]-1-methylbenzimidazol-2-yl]ethyl]benzenecarboximidoyl]carbamate?
The canonical SMILES for methyl N-[4-[2-[5-[benzenesulfonyl-[2-(diethylamino)ethyl]amino]-1-methylbenzimidazol-2-yl]ethyl]benzenecarboximidoyl]carbamate is [H]/N=C(\NC(=O)OC)c1ccc(CCc2nc3cc(N(CCN(CC)CC)S(=O)(=O)c4ccccc4)ccc3n2C)cc1.
What is the InChIKey of methyl N-[4-[2-[5-[benzenesulfonyl-[2-(diethylamino)ethyl]amino]-1-methylbenzimidazol-2-yl]ethyl]benzenecarboximidoyl]carbamate?
The InChIKey is AVGOJCAUJYHAGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N6O4S/c1-5-36(6-2)20-21-37(42(39,40)26-10-8-7-9-11-26)25-17-18-28-27(22-25)33-29(35(28)3)19-14-23-12-15-24(16-13-23)30(32)34-31(38)41-4/h7-13,15-18,22H,5-6,14,19-21H2,1-4H3,(H2,32,34,38).
What are the key properties of methyl N-[4-[2-[5-[benzenesulfonyl-[2-(diethylamino)ethyl]amino]-1-methylbenzimidazol-2-yl]ethyl]benzenecarboximidoyl]carbamate?
methyl N-[4-[2-[5-[benzenesulfonyl-[2-(diethylamino)ethyl]amino]-1-methylbenzimidazol-2-yl]ethyl]benzenecarboximidoyl]carbamate has a molecular weight of 590.75 g/mol, XLogP of 4.58, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-[2-[5-[benzenesulfonyl-[2-(diethylamino)ethyl]amino]-1-methylbenzimidazol-2-yl]ethyl]benzenecarboximidoyl]carbamate is sourced from PubChem (CID 173270194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).