(2R)-2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-N-(4-sulfamoylphenyl)propanamide

C18H20N4O4S2 — CID 2641326

IUPAC(2R)-2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-N-(4-sulfamoylphenyl)propanamide
SMILESCCOc1ccc2nc(S[C@H](C)C(=O)Nc3ccc(S(N)(=O)=O)cc3)[nH]c2c1
InChIInChI=1S/C18H20N4O4S2/c1-3-26-13-6-9-15-16(10-13)22-18(21-15)27-11(2)17(23)20-12-4-7-14(8-5-12)28(19,24)25/h4-11H,3H2,1-2H3,(H,20,23)(H,21,22)(H2,19,24,25)/t11-/m1/s1
InChIKeyYXPTVVPLDKPPBG-LLVKDONJSA-N
MW420.52 g/mol
LogP2.73
Rot. Bonds7

About (2R)-2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-N-(4-sulfamoylphenyl)propanamide

(2R)-2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-N-(4-sulfamoylphenyl)propanamide (PubChem CID 2641326) has the molecular formula C18H20N4O4S2 and a molecular weight of 420.52 g/mol. Its IUPAC name is (2R)-2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-N-(4-sulfamoylphenyl)propanamide.

Molecular Properties

Compound Name(2R)-2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-N-(4-sulfamoylphenyl)propanamide
PubChem CID2641326
Molecular FormulaC18H20N4O4S2
Molecular Weight420.52 g/mol
Exact Mass420.09
IUPAC Name(2R)-2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-N-(4-sulfamoylphenyl)propanamide
SMILESCCOc1ccc2nc(S[C@H](C)C(=O)Nc3ccc(S(N)(=O)=O)cc3)[nH]c2c1
InChIInChI=1S/C18H20N4O4S2/c1-3-26-13-6-9-15-16(10-13)22-18(21-15)27-11(2)17(23)20-12-4-7-14(8-5-12)28(19,24)25/h4-11H,3H2,1-2H3,(H,20,23)(H,21,22)(H2,19,24,25)/t11-/m1/s1
InChIKeyYXPTVVPLDKPPBG-LLVKDONJSA-N
XLogP2.73
TPSA127.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.52
LogP ≤ 52.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-2-(1H-benzimidazol-2-ylsulfanyl)-N-(4-ethoxyphenyl)propanamide
CID 762694
2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-N-(3-methyl-1,2-oxazol-5-yl)propanamide
CID 51321763
2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]propanamide
CID 22110231
2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-N-(methylcarbamoyl)propanamide
CID 4816538
3-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]butan-2-one
CID 43218622
(2R)-N-cyclopropyl-2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]propanamide
CID 41037543
(2R)-2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-N-(2-propan-2-ylpyrazol-3-yl)propanamide
CID 40553706
N-(4-acetamidophenyl)-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]propanamide
CID 4817499
2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-N-(2,3,4-trifluorophenyl)propanamide
CID 4817469
4-[[(2S)-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]propanoyl]amino]benzamide
CID 40720274
2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-N-[4-[4-[[2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]phenyl]sulfonylphenyl]acetamide
CID 17324816
(2S)-N-(2-chloro-5-nitrophenyl)-2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]propanamide
CID 2078688

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-N-(4-sulfamoylphenyl)propanamide?
The IUPAC name of (2R)-2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-N-(4-sulfamoylphenyl)propanamide (CID 2641326) is (2R)-2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-N-(4-sulfamoylphenyl)propanamide.
What is the SMILES notation for (2R)-2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-N-(4-sulfamoylphenyl)propanamide?
The canonical SMILES for (2R)-2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-N-(4-sulfamoylphenyl)propanamide is CCOc1ccc2nc(S[C@H](C)C(=O)Nc3ccc(S(N)(=O)=O)cc3)[nH]c2c1.
What is the InChIKey of (2R)-2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-N-(4-sulfamoylphenyl)propanamide?
The InChIKey is YXPTVVPLDKPPBG-LLVKDONJSA-N. The full InChI is InChI=1S/C18H20N4O4S2/c1-3-26-13-6-9-15-16(10-13)22-18(21-15)27-11(2)17(23)20-12-4-7-14(8-5-12)28(19,24)25/h4-11H,3H2,1-2H3,(H,20,23)(H,21,22)(H2,19,24,25)/t11-/m1/s1.
What are the key properties of (2R)-2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-N-(4-sulfamoylphenyl)propanamide?
(2R)-2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-N-(4-sulfamoylphenyl)propanamide has a molecular weight of 420.52 g/mol, XLogP of 2.73, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-N-(4-sulfamoylphenyl)propanamide is sourced from PubChem (CID 2641326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).