N-[4-[2-(1-ethyl-5-sulfamoylbenzimidazol-2-yl)sulfanylpropanoyl]phenyl]acetamide

C20H22N4O4S2 — CID 42915937

IUPACN-[4-[2-(1-ethyl-5-sulfamoylbenzimidazol-2-yl)sulfanylpropanoyl]phenyl]acetamide
SMILESCCn1c(SC(C)C(=O)c2ccc(NC(C)=O)cc2)nc2cc(S(N)(=O)=O)ccc21
InChIInChI=1S/C20H22N4O4S2/c1-4-24-18-10-9-16(30(21,27)28)11-17(18)23-20(24)29-12(2)19(26)14-5-7-15(8-6-14)22-13(3)25/h5-12H,4H2,1-3H3,(H,22,25)(H2,21,27,28)
InChIKeyQDEKOQRYABRHAG-UHFFFAOYSA-N
MW446.55 g/mol
LogP3.03
Rot. Bonds7

About N-[4-[2-(1-ethyl-5-sulfamoylbenzimidazol-2-yl)sulfanylpropanoyl]phenyl]acetamide

N-[4-[2-(1-ethyl-5-sulfamoylbenzimidazol-2-yl)sulfanylpropanoyl]phenyl]acetamide (PubChem CID 42915937) has the molecular formula C20H22N4O4S2 and a molecular weight of 446.55 g/mol. Its IUPAC name is N-[4-[2-(1-ethyl-5-sulfamoylbenzimidazol-2-yl)sulfanylpropanoyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[2-(1-ethyl-5-sulfamoylbenzimidazol-2-yl)sulfanylpropanoyl]phenyl]acetamide
PubChem CID42915937
Molecular FormulaC20H22N4O4S2
Molecular Weight446.55 g/mol
Exact Mass446.11
IUPAC NameN-[4-[2-(1-ethyl-5-sulfamoylbenzimidazol-2-yl)sulfanylpropanoyl]phenyl]acetamide
SMILESCCn1c(SC(C)C(=O)c2ccc(NC(C)=O)cc2)nc2cc(S(N)(=O)=O)ccc21
InChIInChI=1S/C20H22N4O4S2/c1-4-24-18-10-9-16(30(21,27)28)11-17(18)23-20(24)29-12(2)19(26)14-5-7-15(8-6-14)22-13(3)25/h5-12H,4H2,1-3H3,(H,22,25)(H2,21,27,28)
InChIKeyQDEKOQRYABRHAG-UHFFFAOYSA-N
XLogP3.03
TPSA124.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.55
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-ethyl-2-[(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl]sulfanylbenzimidazole-5-sulfonamide
CID 40657595
2-(1-ethyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N-propylpropanamide
CID 46624030
(2R)-2-(1-propyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N-(3-sulfamoylphenyl)propanamide
CID 35285831
(2R)-N-[2-[(2R)-butan-2-yl]phenyl]-2-(1-ethyl-5-sulfamoylbenzimidazol-2-yl)sulfanylpropanamide
CID 41169274
(2S)-N-[2-[(2S)-butan-2-yl]phenyl]-2-(1-ethyl-5-sulfamoylbenzimidazol-2-yl)sulfanylpropanamide
CID 41169277
(2S)-2-(1-ethyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N-(furan-2-ylmethyl)propanamide
CID 40657581
N-[(3,4-dimethoxyphenyl)methyl]-2-(1-ethyl-5-sulfamoylbenzimidazol-2-yl)sulfanylpropanamide
CID 46624032
methyl 2-[5-(diethylsulfamoyl)-1-ethylbenzimidazol-2-yl]sulfanylpropanoate
CID 42971502
2-(1-ethyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N-[(2R)-3-methylbutan-2-yl]acetamide
CID 7480908
(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-[(3R)-1,1-dioxothiolan-3-yl]-N-ethyl-2-(1-ethyl-5-sulfamoylbenzimidazol-2-yl)sulfanylpropanamide
CID 25350692

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(1-ethyl-5-sulfamoylbenzimidazol-2-yl)sulfanylpropanoyl]phenyl]acetamide?
The IUPAC name of N-[4-[2-(1-ethyl-5-sulfamoylbenzimidazol-2-yl)sulfanylpropanoyl]phenyl]acetamide (CID 42915937) is N-[4-[2-(1-ethyl-5-sulfamoylbenzimidazol-2-yl)sulfanylpropanoyl]phenyl]acetamide.
What is the SMILES notation for N-[4-[2-(1-ethyl-5-sulfamoylbenzimidazol-2-yl)sulfanylpropanoyl]phenyl]acetamide?
The canonical SMILES for N-[4-[2-(1-ethyl-5-sulfamoylbenzimidazol-2-yl)sulfanylpropanoyl]phenyl]acetamide is CCn1c(SC(C)C(=O)c2ccc(NC(C)=O)cc2)nc2cc(S(N)(=O)=O)ccc21.
What is the InChIKey of N-[4-[2-(1-ethyl-5-sulfamoylbenzimidazol-2-yl)sulfanylpropanoyl]phenyl]acetamide?
The InChIKey is QDEKOQRYABRHAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O4S2/c1-4-24-18-10-9-16(30(21,27)28)11-17(18)23-20(24)29-12(2)19(26)14-5-7-15(8-6-14)22-13(3)25/h5-12H,4H2,1-3H3,(H,22,25)(H2,21,27,28).
What are the key properties of N-[4-[2-(1-ethyl-5-sulfamoylbenzimidazol-2-yl)sulfanylpropanoyl]phenyl]acetamide?
N-[4-[2-(1-ethyl-5-sulfamoylbenzimidazol-2-yl)sulfanylpropanoyl]phenyl]acetamide has a molecular weight of 446.55 g/mol, XLogP of 3.03, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(1-ethyl-5-sulfamoylbenzimidazol-2-yl)sulfanylpropanoyl]phenyl]acetamide is sourced from PubChem (CID 42915937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).