(2S)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethyl-2-(1-ethyl-5-sulfamoylbenzimidazol-2-yl)sulfanylpropanamide

C18H26N4O5S3 — CID 25350692

IUPAC(2S)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethyl-2-(1-ethyl-5-sulfamoylbenzimidazol-2-yl)sulfanylpropanamide
SMILESCCN(C(=O)[C@H](C)Sc1nc2cc(S(N)(=O)=O)ccc2n1CC)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C18H26N4O5S3/c1-4-21(13-8-9-29(24,25)11-13)17(23)12(3)28-18-20-15-10-14(30(19,26)27)6-7-16(15)22(18)5-2/h6-7,10,12-13H,4-5,8-9,11H2,1-3H3,(H2,19,26,27)/t12-,13+/m0/s1
InChIKeyZLMHLAZQXFTVMD-QWHCGFSZSA-N
MW474.63 g/mol
LogP1.22
Rot. Bonds7

About (2S)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethyl-2-(1-ethyl-5-sulfamoylbenzimidazol-2-yl)sulfanylpropanamide

(2S)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethyl-2-(1-ethyl-5-sulfamoylbenzimidazol-2-yl)sulfanylpropanamide (PubChem CID 25350692) has the molecular formula C18H26N4O5S3 and a molecular weight of 474.63 g/mol. Its IUPAC name is (2S)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethyl-2-(1-ethyl-5-sulfamoylbenzimidazol-2-yl)sulfanylpropanamide.

Molecular Properties

Compound Name(2S)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethyl-2-(1-ethyl-5-sulfamoylbenzimidazol-2-yl)sulfanylpropanamide
PubChem CID25350692
Molecular FormulaC18H26N4O5S3
Molecular Weight474.63 g/mol
Exact Mass474.11
IUPAC Name(2S)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethyl-2-(1-ethyl-5-sulfamoylbenzimidazol-2-yl)sulfanylpropanamide
SMILESCCN(C(=O)[C@H](C)Sc1nc2cc(S(N)(=O)=O)ccc2n1CC)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C18H26N4O5S3/c1-4-21(13-8-9-29(24,25)11-13)17(23)12(3)28-18-20-15-10-14(30(19,26)27)6-7-16(15)22(18)5-2/h6-7,10,12-13H,4-5,8-9,11H2,1-3H3,(H2,19,26,27)/t12-,13+/m0/s1
InChIKeyZLMHLAZQXFTVMD-QWHCGFSZSA-N
XLogP1.22
TPSA132.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.63
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-(1-ethyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N-propylpropanamide
CID 46624030
(2S)-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylpropanamide
CID 9378229
(2R)-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylpropanamide
CID 9378231
(2R)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethyl-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 8739963
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(1-ethyl-5-phenylimidazol-2-yl)sulfanylpropanamide
CID 18129139
2-[1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl]sulfanyl-1-ethylbenzimidazole-5-sulfonamide
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N-[4-[2-(1-ethyl-5-sulfamoylbenzimidazol-2-yl)sulfanylpropanoyl]phenyl]acetamide
CID 42915937
methyl 2-[5-(diethylsulfamoyl)-1-ethylbenzimidazol-2-yl]sulfanylpropanoate
CID 42971502
(2S)-2-(1-ethyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N-(furan-2-ylmethyl)propanamide
CID 40657581
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(1-methyltetrazol-5-yl)sulfanylpropanamide
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(2R)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-2-(1-methyltetrazol-5-yl)sulfanylpropanamide
CID 26011811
(2S)-N-[2-[(2S)-butan-2-yl]phenyl]-2-(1-ethyl-5-sulfamoylbenzimidazol-2-yl)sulfanylpropanamide
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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethyl-2-(1-ethyl-5-sulfamoylbenzimidazol-2-yl)sulfanylpropanamide?
The IUPAC name of (2S)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethyl-2-(1-ethyl-5-sulfamoylbenzimidazol-2-yl)sulfanylpropanamide (CID 25350692) is (2S)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethyl-2-(1-ethyl-5-sulfamoylbenzimidazol-2-yl)sulfanylpropanamide.
What is the SMILES notation for (2S)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethyl-2-(1-ethyl-5-sulfamoylbenzimidazol-2-yl)sulfanylpropanamide?
The canonical SMILES for (2S)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethyl-2-(1-ethyl-5-sulfamoylbenzimidazol-2-yl)sulfanylpropanamide is CCN(C(=O)[C@H](C)Sc1nc2cc(S(N)(=O)=O)ccc2n1CC)[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of (2S)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethyl-2-(1-ethyl-5-sulfamoylbenzimidazol-2-yl)sulfanylpropanamide?
The InChIKey is ZLMHLAZQXFTVMD-QWHCGFSZSA-N. The full InChI is InChI=1S/C18H26N4O5S3/c1-4-21(13-8-9-29(24,25)11-13)17(23)12(3)28-18-20-15-10-14(30(19,26)27)6-7-16(15)22(18)5-2/h6-7,10,12-13H,4-5,8-9,11H2,1-3H3,(H2,19,26,27)/t12-,13+/m0/s1.
What are the key properties of (2S)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethyl-2-(1-ethyl-5-sulfamoylbenzimidazol-2-yl)sulfanylpropanamide?
(2S)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethyl-2-(1-ethyl-5-sulfamoylbenzimidazol-2-yl)sulfanylpropanamide has a molecular weight of 474.63 g/mol, XLogP of 1.22, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethyl-2-(1-ethyl-5-sulfamoylbenzimidazol-2-yl)sulfanylpropanamide is sourced from PubChem (CID 25350692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).