3-(1H-benzimidazol-2-yl)-N-ethyl-2-hydroxy-1H-indole-5-sulfonamide;3-(1H-benzimidazol-2-yl)-2-hydroxy-N-methyl-1H-indole-5-sulfonamide

C33H30N8O6S2 — CID 158658490

IUPAC3-(1H-benzimidazol-2-yl)-N-ethyl-2-hydroxy-1H-indole-5-sulfonamide;3-(1H-benzimidazol-2-yl)-2-hydroxy-N-methyl-1H-indole-5-sulfonamide
SMILESCCNS(=O)(=O)c1ccc2[nH]c(O)c(-c3nc4ccccc4[nH]3)c2c1.CNS(=O)(=O)c1ccc2[nH]c(O)c(-c3nc4ccccc4[nH]3)c2c1
InChIInChI=1S/C17H16N4O3S.C16H14N4O3S/c1-2-18-25(23,24)10-7-8-12-11(9-10)15(17(22)21-12)16-19-13-5-3-4-6-14(13)20-16;1-17-24(22,23)9-6-7-11-10(8-9)14(16(21)20-11)15-18-12-4-2-3-5-13(12)19-15/h3-9,18,21-22H,2H2,1H3,(H,19,20);2-8,17,20-21H,1H3,(H,18,19)
InChIKeyICLKTLVKJWFIEN-UHFFFAOYSA-N
MW698.79 g/mol
LogP5.04
Rot. Bonds7

About 3-(1H-benzimidazol-2-yl)-N-ethyl-2-hydroxy-1H-indole-5-sulfonamide;3-(1H-benzimidazol-2-yl)-2-hydroxy-N-methyl-1H-indole-5-sulfonamide

3-(1H-benzimidazol-2-yl)-N-ethyl-2-hydroxy-1H-indole-5-sulfonamide;3-(1H-benzimidazol-2-yl)-2-hydroxy-N-methyl-1H-indole-5-sulfonamide (PubChem CID 158658490) has the molecular formula C33H30N8O6S2 and a molecular weight of 698.79 g/mol. Its IUPAC name is 3-(1H-benzimidazol-2-yl)-N-ethyl-2-hydroxy-1H-indole-5-sulfonamide;3-(1H-benzimidazol-2-yl)-2-hydroxy-N-methyl-1H-indole-5-sulfonamide.

Molecular Properties

Compound Name3-(1H-benzimidazol-2-yl)-N-ethyl-2-hydroxy-1H-indole-5-sulfonamide;3-(1H-benzimidazol-2-yl)-2-hydroxy-N-methyl-1H-indole-5-sulfonamide
PubChem CID158658490
Molecular FormulaC33H30N8O6S2
Molecular Weight698.79 g/mol
Exact Mass698.17
IUPAC Name3-(1H-benzimidazol-2-yl)-N-ethyl-2-hydroxy-1H-indole-5-sulfonamide;3-(1H-benzimidazol-2-yl)-2-hydroxy-N-methyl-1H-indole-5-sulfonamide
SMILESCCNS(=O)(=O)c1ccc2[nH]c(O)c(-c3nc4ccccc4[nH]3)c2c1.CNS(=O)(=O)c1ccc2[nH]c(O)c(-c3nc4ccccc4[nH]3)c2c1
InChIInChI=1S/C17H16N4O3S.C16H14N4O3S/c1-2-18-25(23,24)10-7-8-12-11(9-10)15(17(22)21-12)16-19-13-5-3-4-6-14(13)20-16;1-17-24(22,23)9-6-7-11-10(8-9)14(16(21)20-11)15-18-12-4-2-3-5-13(12)19-15/h3-9,18,21-22H,2H2,1H3,(H,19,20);2-8,17,20-21H,1H3,(H,18,19)
InChIKeyICLKTLVKJWFIEN-UHFFFAOYSA-N
XLogP5.04
TPSA221.74 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500698.79
LogP ≤ 55.04
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-(1H-benzimidazol-2-yl)-N-ethyl-2-hydroxy-1H-indole-5-sulfonamide;3-(1H-benzimidazol-2-yl)-2-hydroxy-N-methyl-1H-indole-5-sulfonamide?
The IUPAC name of 3-(1H-benzimidazol-2-yl)-N-ethyl-2-hydroxy-1H-indole-5-sulfonamide;3-(1H-benzimidazol-2-yl)-2-hydroxy-N-methyl-1H-indole-5-sulfonamide (CID 158658490) is 3-(1H-benzimidazol-2-yl)-N-ethyl-2-hydroxy-1H-indole-5-sulfonamide;3-(1H-benzimidazol-2-yl)-2-hydroxy-N-methyl-1H-indole-5-sulfonamide.
What is the SMILES notation for 3-(1H-benzimidazol-2-yl)-N-ethyl-2-hydroxy-1H-indole-5-sulfonamide;3-(1H-benzimidazol-2-yl)-2-hydroxy-N-methyl-1H-indole-5-sulfonamide?
The canonical SMILES for 3-(1H-benzimidazol-2-yl)-N-ethyl-2-hydroxy-1H-indole-5-sulfonamide;3-(1H-benzimidazol-2-yl)-2-hydroxy-N-methyl-1H-indole-5-sulfonamide is CCNS(=O)(=O)c1ccc2[nH]c(O)c(-c3nc4ccccc4[nH]3)c2c1.CNS(=O)(=O)c1ccc2[nH]c(O)c(-c3nc4ccccc4[nH]3)c2c1.
What is the InChIKey of 3-(1H-benzimidazol-2-yl)-N-ethyl-2-hydroxy-1H-indole-5-sulfonamide;3-(1H-benzimidazol-2-yl)-2-hydroxy-N-methyl-1H-indole-5-sulfonamide?
The InChIKey is ICLKTLVKJWFIEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O3S.C16H14N4O3S/c1-2-18-25(23,24)10-7-8-12-11(9-10)15(17(22)21-12)16-19-13-5-3-4-6-14(13)20-16;1-17-24(22,23)9-6-7-11-10(8-9)14(16(21)20-11)15-18-12-4-2-3-5-13(12)19-15/h3-9,18,21-22H,2H2,1H3,(H,19,20);2-8,17,20-21H,1H3,(H,18,19).
What are the key properties of 3-(1H-benzimidazol-2-yl)-N-ethyl-2-hydroxy-1H-indole-5-sulfonamide;3-(1H-benzimidazol-2-yl)-2-hydroxy-N-methyl-1H-indole-5-sulfonamide?
3-(1H-benzimidazol-2-yl)-N-ethyl-2-hydroxy-1H-indole-5-sulfonamide;3-(1H-benzimidazol-2-yl)-2-hydroxy-N-methyl-1H-indole-5-sulfonamide has a molecular weight of 698.79 g/mol, XLogP of 5.04, 7 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-benzimidazol-2-yl)-N-ethyl-2-hydroxy-1H-indole-5-sulfonamide;3-(1H-benzimidazol-2-yl)-2-hydroxy-N-methyl-1H-indole-5-sulfonamide is sourced from PubChem (CID 158658490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).