N'-propan-2-yl-2-[4-[[4-[6-(N'-propan-2-ylcarbamimidoyl)-1H-benzimidazol-2-yl]phenyl]sulfonylamino]phenyl]-3H-benzimidazole-5-carboximidamide

C34H35N9O2S — CID 44583295

IUPACN'-propan-2-yl-2-[4-[[4-[6-(N'-propan-2-ylcarbamimidoyl)-1H-benzimidazol-2-yl]phenyl]sulfonylamino]phenyl]-3H-benzimidazole-5-carboximidamide
SMILESCC(C)/N=C(\N)c1ccc2nc(-c3ccc(NS(=O)(=O)c4ccc(-c5nc6ccc(/C(N)=N/C(C)C)cc6[nH]5)cc4)cc3)[nH]c2c1
InChIInChI=1S/C34H35N9O2S/c1-19(2)37-31(35)23-9-15-27-29(17-23)41-33(39-27)21-5-11-25(12-6-21)43-46(44,45)26-13-7-22(8-14-26)34-40-28-16-10-24(18-30(28)42-34)32(36)38-20(3)4/h5-20,43H,1-4H3,(H2,35,37)(H2,36,38)(H,39,41)(H,40,42)
InChIKeyIZOVRFFKMKODHO-UHFFFAOYSA-N
MW633.78 g/mol
LogP5.80
Rot. Bonds9

About N'-propan-2-yl-2-[4-[[4-[6-(N'-propan-2-ylcarbamimidoyl)-1H-benzimidazol-2-yl]phenyl]sulfonylamino]phenyl]-3H-benzimidazole-5-carboximidamide

N'-propan-2-yl-2-[4-[[4-[6-(N'-propan-2-ylcarbamimidoyl)-1H-benzimidazol-2-yl]phenyl]sulfonylamino]phenyl]-3H-benzimidazole-5-carboximidamide (PubChem CID 44583295) has the molecular formula C34H35N9O2S and a molecular weight of 633.78 g/mol. Its IUPAC name is N'-propan-2-yl-2-[4-[[4-[6-(N'-propan-2-ylcarbamimidoyl)-1H-benzimidazol-2-yl]phenyl]sulfonylamino]phenyl]-3H-benzimidazole-5-carboximidamide.

Molecular Properties

Compound NameN'-propan-2-yl-2-[4-[[4-[6-(N'-propan-2-ylcarbamimidoyl)-1H-benzimidazol-2-yl]phenyl]sulfonylamino]phenyl]-3H-benzimidazole-5-carboximidamide
PubChem CID44583295
Molecular FormulaC34H35N9O2S
Molecular Weight633.78 g/mol
Exact Mass633.26
IUPAC NameN'-propan-2-yl-2-[4-[[4-[6-(N'-propan-2-ylcarbamimidoyl)-1H-benzimidazol-2-yl]phenyl]sulfonylamino]phenyl]-3H-benzimidazole-5-carboximidamide
SMILESCC(C)/N=C(\N)c1ccc2nc(-c3ccc(NS(=O)(=O)c4ccc(-c5nc6ccc(/C(N)=N/C(C)C)cc6[nH]5)cc4)cc3)[nH]c2c1
InChIInChI=1S/C34H35N9O2S/c1-19(2)37-31(35)23-9-15-27-29(17-23)41-33(39-27)21-5-11-25(12-6-21)43-46(44,45)26-13-7-22(8-14-26)34-40-28-16-10-24(18-30(28)42-34)32(36)38-20(3)4/h5-20,43H,1-4H3,(H2,35,37)(H2,36,38)(H,39,41)(H,40,42)
InChIKeyIZOVRFFKMKODHO-UHFFFAOYSA-N
XLogP5.80
TPSA180.29 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.78
LogP ≤ 55.80
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-propan-2-yl-2-[4-[[4-[6-(N'-propan-2-ylcarbamimidoyl)-1H-benzimidazol-2-yl]phenyl]sulfonylamino]phenyl]-3H-benzimidazole-5-carboximidamide?
The IUPAC name of N'-propan-2-yl-2-[4-[[4-[6-(N'-propan-2-ylcarbamimidoyl)-1H-benzimidazol-2-yl]phenyl]sulfonylamino]phenyl]-3H-benzimidazole-5-carboximidamide (CID 44583295) is N'-propan-2-yl-2-[4-[[4-[6-(N'-propan-2-ylcarbamimidoyl)-1H-benzimidazol-2-yl]phenyl]sulfonylamino]phenyl]-3H-benzimidazole-5-carboximidamide.
What is the SMILES notation for N'-propan-2-yl-2-[4-[[4-[6-(N'-propan-2-ylcarbamimidoyl)-1H-benzimidazol-2-yl]phenyl]sulfonylamino]phenyl]-3H-benzimidazole-5-carboximidamide?
The canonical SMILES for N'-propan-2-yl-2-[4-[[4-[6-(N'-propan-2-ylcarbamimidoyl)-1H-benzimidazol-2-yl]phenyl]sulfonylamino]phenyl]-3H-benzimidazole-5-carboximidamide is CC(C)/N=C(\N)c1ccc2nc(-c3ccc(NS(=O)(=O)c4ccc(-c5nc6ccc(/C(N)=N/C(C)C)cc6[nH]5)cc4)cc3)[nH]c2c1.
What is the InChIKey of N'-propan-2-yl-2-[4-[[4-[6-(N'-propan-2-ylcarbamimidoyl)-1H-benzimidazol-2-yl]phenyl]sulfonylamino]phenyl]-3H-benzimidazole-5-carboximidamide?
The InChIKey is IZOVRFFKMKODHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35N9O2S/c1-19(2)37-31(35)23-9-15-27-29(17-23)41-33(39-27)21-5-11-25(12-6-21)43-46(44,45)26-13-7-22(8-14-26)34-40-28-16-10-24(18-30(28)42-34)32(36)38-20(3)4/h5-20,43H,1-4H3,(H2,35,37)(H2,36,38)(H,39,41)(H,40,42).
What are the key properties of N'-propan-2-yl-2-[4-[[4-[6-(N'-propan-2-ylcarbamimidoyl)-1H-benzimidazol-2-yl]phenyl]sulfonylamino]phenyl]-3H-benzimidazole-5-carboximidamide?
N'-propan-2-yl-2-[4-[[4-[6-(N'-propan-2-ylcarbamimidoyl)-1H-benzimidazol-2-yl]phenyl]sulfonylamino]phenyl]-3H-benzimidazole-5-carboximidamide has a molecular weight of 633.78 g/mol, XLogP of 5.80, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-propan-2-yl-2-[4-[[4-[6-(N'-propan-2-ylcarbamimidoyl)-1H-benzimidazol-2-yl]phenyl]sulfonylamino]phenyl]-3H-benzimidazole-5-carboximidamide is sourced from PubChem (CID 44583295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).