(2S)-2-(1-ethyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N-(furan-2-ylmethyl)propanamide

C17H20N4O4S2 — CID 40657581

IUPAC(2S)-2-(1-ethyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N-(furan-2-ylmethyl)propanamide
SMILESCCn1c(S[C@@H](C)C(=O)NCc2ccco2)nc2cc(S(N)(=O)=O)ccc21
InChIInChI=1S/C17H20N4O4S2/c1-3-21-15-7-6-13(27(18,23)24)9-14(15)20-17(21)26-11(2)16(22)19-10-12-5-4-8-25-12/h4-9,11H,3,10H2,1-2H3,(H,19,22)(H2,18,23,24)/t11-/m0/s1
InChIKeyWRWSRGBXLSAOSX-NSHDSACASA-N
MW408.51 g/mol
LogP2.09
Rot. Bonds7

About (2S)-2-(1-ethyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N-(furan-2-ylmethyl)propanamide

(2S)-2-(1-ethyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N-(furan-2-ylmethyl)propanamide (PubChem CID 40657581) has the molecular formula C17H20N4O4S2 and a molecular weight of 408.51 g/mol. Its IUPAC name is (2S)-2-(1-ethyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N-(furan-2-ylmethyl)propanamide.

Molecular Properties

Compound Name(2S)-2-(1-ethyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N-(furan-2-ylmethyl)propanamide
PubChem CID40657581
Molecular FormulaC17H20N4O4S2
Molecular Weight408.51 g/mol
Exact Mass408.09
IUPAC Name(2S)-2-(1-ethyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N-(furan-2-ylmethyl)propanamide
SMILESCCn1c(S[C@@H](C)C(=O)NCc2ccco2)nc2cc(S(N)(=O)=O)ccc21
InChIInChI=1S/C17H20N4O4S2/c1-3-21-15-7-6-13(27(18,23)24)9-14(15)20-17(21)26-11(2)16(22)19-10-12-5-4-8-25-12/h4-9,11H,3,10H2,1-2H3,(H,19,22)(H2,18,23,24)/t11-/m0/s1
InChIKeyWRWSRGBXLSAOSX-NSHDSACASA-N
XLogP2.09
TPSA120.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.51
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-(1-ethyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N-propylpropanamide
CID 46624030
N-[(3,4-dimethoxyphenyl)methyl]-2-(1-ethyl-5-sulfamoylbenzimidazol-2-yl)sulfanylpropanamide
CID 46624032
(2S)-N-[2-[(2S)-butan-2-yl]phenyl]-2-(1-ethyl-5-sulfamoylbenzimidazol-2-yl)sulfanylpropanamide
CID 41169277
(2R)-N-[2-[(2R)-butan-2-yl]phenyl]-2-(1-ethyl-5-sulfamoylbenzimidazol-2-yl)sulfanylpropanamide
CID 41169274
1-ethyl-2-[(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl]sulfanylbenzimidazole-5-sulfonamide
CID 40657595
(2R)-N-benzyl-2-(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)sulfanylpropanamide
CID 41156539
N-[4-[2-(1-ethyl-5-sulfamoylbenzimidazol-2-yl)sulfanylpropanoyl]phenyl]acetamide
CID 42915937
(2R)-2-(1-propyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N-(3-sulfamoylphenyl)propanamide
CID 35285831
(2S)-N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-2-(1-ethyl-5-sulfamoylbenzimidazol-2-yl)sulfanylpropanamide
CID 25399273
2-[1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl]sulfanyl-1-ethylbenzimidazole-5-sulfonamide
CID 55421659
(2S)-N-(tert-butylcarbamoyl)-2-(1-propyl-5-sulfamoylbenzimidazol-2-yl)sulfanylpropanamide
CID 27964378
methyl 2-[5-(diethylsulfamoyl)-1-ethylbenzimidazol-2-yl]sulfanylpropanoate
CID 42971502

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(1-ethyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N-(furan-2-ylmethyl)propanamide?
The IUPAC name of (2S)-2-(1-ethyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N-(furan-2-ylmethyl)propanamide (CID 40657581) is (2S)-2-(1-ethyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N-(furan-2-ylmethyl)propanamide.
What is the SMILES notation for (2S)-2-(1-ethyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N-(furan-2-ylmethyl)propanamide?
The canonical SMILES for (2S)-2-(1-ethyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N-(furan-2-ylmethyl)propanamide is CCn1c(S[C@@H](C)C(=O)NCc2ccco2)nc2cc(S(N)(=O)=O)ccc21.
What is the InChIKey of (2S)-2-(1-ethyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N-(furan-2-ylmethyl)propanamide?
The InChIKey is WRWSRGBXLSAOSX-NSHDSACASA-N. The full InChI is InChI=1S/C17H20N4O4S2/c1-3-21-15-7-6-13(27(18,23)24)9-14(15)20-17(21)26-11(2)16(22)19-10-12-5-4-8-25-12/h4-9,11H,3,10H2,1-2H3,(H,19,22)(H2,18,23,24)/t11-/m0/s1.
What are the key properties of (2S)-2-(1-ethyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N-(furan-2-ylmethyl)propanamide?
(2S)-2-(1-ethyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N-(furan-2-ylmethyl)propanamide has a molecular weight of 408.51 g/mol, XLogP of 2.09, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(1-ethyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N-(furan-2-ylmethyl)propanamide is sourced from PubChem (CID 40657581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).