2-[(3S)-1,1-dioxothiolan-3-yl]sulfanyl-N-[2-(2-methylbenzimidazol-1-yl)ethyl]benzamide

C21H23N3O3S2 — CID 41273019

IUPAC2-[(3S)-1,1-dioxothiolan-3-yl]sulfanyl-N-[2-(2-methylbenzimidazol-1-yl)ethyl]benzamide
SMILESCc1nc2ccccc2n1CCNC(=O)c1ccccc1S[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C21H23N3O3S2/c1-15-23-18-7-3-4-8-19(18)24(15)12-11-22-21(25)17-6-2-5-9-20(17)28-16-10-13-29(26,27)14-16/h2-9,16H,10-14H2,1H3,(H,22,25)/t16-/m0/s1
InChIKeyJNRDEYQOSVWKCC-INIZCTEOSA-N
MW429.57 g/mol
LogP3.05
Rot. Bonds6

About 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanyl-N-[2-(2-methylbenzimidazol-1-yl)ethyl]benzamide

2-[(3S)-1,1-dioxothiolan-3-yl]sulfanyl-N-[2-(2-methylbenzimidazol-1-yl)ethyl]benzamide (PubChem CID 41273019) has the molecular formula C21H23N3O3S2 and a molecular weight of 429.57 g/mol. Its IUPAC name is 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanyl-N-[2-(2-methylbenzimidazol-1-yl)ethyl]benzamide.

Molecular Properties

Compound Name2-[(3S)-1,1-dioxothiolan-3-yl]sulfanyl-N-[2-(2-methylbenzimidazol-1-yl)ethyl]benzamide
PubChem CID41273019
Molecular FormulaC21H23N3O3S2
Molecular Weight429.57 g/mol
Exact Mass429.12
IUPAC Name2-[(3S)-1,1-dioxothiolan-3-yl]sulfanyl-N-[2-(2-methylbenzimidazol-1-yl)ethyl]benzamide
SMILESCc1nc2ccccc2n1CCNC(=O)c1ccccc1S[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C21H23N3O3S2/c1-15-23-18-7-3-4-8-19(18)24(15)12-11-22-21(25)17-6-2-5-9-20(17)28-16-10-13-29(26,27)14-16/h2-9,16H,10-14H2,1H3,(H,22,25)/t16-/m0/s1
InChIKeyJNRDEYQOSVWKCC-INIZCTEOSA-N
XLogP3.05
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.57
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanyl-N-[2-(2-methylbenzimidazol-1-yl)ethyl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(3S)-1,1-dioxothiolan-3-yl]sulfanyl-N-prop-2-ynylbenzamide
CID 39967836
2-(2-cyanophenyl)sulfanyl-N-[2-(2-methylbenzimidazol-1-yl)ethyl]benzamide
CID 33439704
2-[(3S)-1,1-dioxothiolan-3-yl]sulfanyl-N-(2-phenylsulfanylethyl)benzamide
CID 26820093
2-(1,1-dioxothiolan-3-yl)sulfanyl-N-[3-(N-ethylanilino)propyl]benzamide
CID 24654932
2-fluoro-N-[2-[2-(2-methylbenzimidazol-1-yl)ethylamino]-2-oxoethyl]benzamide
CID 17395811
2-hydroxy-4-methyl-N-[2-(2-methylbenzimidazol-1-yl)ethyl]benzamide
CID 31848598
N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylbenzamide
CID 41094674
2-(cyclopropylmethylamino)-N-[2-(2-methylbenzimidazol-1-yl)ethyl]acetamide
CID 61273474
N-[3-[2-(2-methylbenzimidazol-1-yl)ethylamino]-3-oxopropyl]benzamide
CID 26444000
(2S)-2-amino-N-[2-(2-methylbenzimidazol-1-yl)ethyl]propanamide
CID 78968968
3-amino-N-[2-(2-methylbenzimidazol-1-yl)ethyl]butanamide
CID 61276149
3-(cyclopropylamino)-N-[2-(2-methylbenzimidazol-1-yl)ethyl]propanamide
CID 61276333

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanyl-N-[2-(2-methylbenzimidazol-1-yl)ethyl]benzamide?
The IUPAC name of 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanyl-N-[2-(2-methylbenzimidazol-1-yl)ethyl]benzamide (CID 41273019) is 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanyl-N-[2-(2-methylbenzimidazol-1-yl)ethyl]benzamide.
What is the SMILES notation for 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanyl-N-[2-(2-methylbenzimidazol-1-yl)ethyl]benzamide?
The canonical SMILES for 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanyl-N-[2-(2-methylbenzimidazol-1-yl)ethyl]benzamide is Cc1nc2ccccc2n1CCNC(=O)c1ccccc1S[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanyl-N-[2-(2-methylbenzimidazol-1-yl)ethyl]benzamide?
The InChIKey is JNRDEYQOSVWKCC-INIZCTEOSA-N. The full InChI is InChI=1S/C21H23N3O3S2/c1-15-23-18-7-3-4-8-19(18)24(15)12-11-22-21(25)17-6-2-5-9-20(17)28-16-10-13-29(26,27)14-16/h2-9,16H,10-14H2,1H3,(H,22,25)/t16-/m0/s1.
What are the key properties of 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanyl-N-[2-(2-methylbenzimidazol-1-yl)ethyl]benzamide?
2-[(3S)-1,1-dioxothiolan-3-yl]sulfanyl-N-[2-(2-methylbenzimidazol-1-yl)ethyl]benzamide has a molecular weight of 429.57 g/mol, XLogP of 3.05, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanyl-N-[2-(2-methylbenzimidazol-1-yl)ethyl]benzamide is sourced from PubChem (CID 41273019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).