2-[[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]-1-ethyl-N,N-dimethylbenzimidazole-5-sulfonamide

C23H27N5O2S2 — CID 41169559

IUPAC2-[[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]-1-ethyl-N,N-dimethylbenzimidazole-5-sulfonamide
SMILESCCn1c(CN2CCC[C@H]2c2nc3ccccc3s2)nc2cc(S(=O)(=O)N(C)C)ccc21
InChIInChI=1S/C23H27N5O2S2/c1-4-28-19-12-11-16(32(29,30)26(2)3)14-18(19)24-22(28)15-27-13-7-9-20(27)23-25-17-8-5-6-10-21(17)31-23/h5-6,8,10-12,14,20H,4,7,9,13,15H2,1-3H3/t20-/m0/s1
InChIKeyVGXRNOLMUKBHAT-FQEVSTJZSA-N
MW469.64 g/mol
LogP4.25
Rot. Bonds6

About 2-[[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]-1-ethyl-N,N-dimethylbenzimidazole-5-sulfonamide

2-[[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]-1-ethyl-N,N-dimethylbenzimidazole-5-sulfonamide (PubChem CID 41169559) has the molecular formula C23H27N5O2S2 and a molecular weight of 469.64 g/mol. Its IUPAC name is 2-[[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]-1-ethyl-N,N-dimethylbenzimidazole-5-sulfonamide.

Molecular Properties

Compound Name2-[[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]-1-ethyl-N,N-dimethylbenzimidazole-5-sulfonamide
PubChem CID41169559
Molecular FormulaC23H27N5O2S2
Molecular Weight469.64 g/mol
Exact Mass469.16
IUPAC Name2-[[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]-1-ethyl-N,N-dimethylbenzimidazole-5-sulfonamide
SMILESCCn1c(CN2CCC[C@H]2c2nc3ccccc3s2)nc2cc(S(=O)(=O)N(C)C)ccc21
InChIInChI=1S/C23H27N5O2S2/c1-4-28-19-12-11-16(32(29,30)26(2)3)14-18(19)24-22(28)15-27-13-7-9-20(27)23-25-17-8-5-6-10-21(17)31-23/h5-6,8,10-12,14,20H,4,7,9,13,15H2,1-3H3/t20-/m0/s1
InChIKeyVGXRNOLMUKBHAT-FQEVSTJZSA-N
XLogP4.25
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.64
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-ethyl-N,N-dimethyl-2-[[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]benzimidazole-5-sulfonamide
CID 56574630
2-(1,3-benzothiazol-2-ylsulfanylmethyl)-1-ethyl-N,N-dimethylbenzimidazole-5-sulfonamide
CID 4820977
3-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]-N,N-dimethylbenzenesulfonamide
CID 41312600
4-[2-[[2-(2-chlorophenyl)pyrrolidin-1-yl]methyl]-1-ethylbenzimidazol-5-yl]sulfonylmorpholine
CID 55839475
1-ethyl-5-piperidin-1-ylsulfonyl-2-[(2-thiophen-3-ylpyrrolidin-1-yl)methyl]benzimidazole
CID 55849723
1-ethyl-2-[[(2S)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-yl]methyl]-5-piperidin-1-ylsulfonylbenzimidazole
CID 25339361
1-ethyl-N,N-dimethyl-2-[[(4S)-4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methyl]benzimidazole-5-sulfonamide
CID 31475449
2-[[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]-5-ethyl-1,3,4-oxadiazole
CID 95721054
6-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N,N-diethylpyridine-3-sulfonamide
CID 8008460
1-ethyl-N,N-dimethyl-2-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]benzimidazole-5-sulfonamide
CID 112801352
2-[[4-(diethylsulfamoyl)piperazin-1-yl]methyl]-1-ethyl-N,N-dimethylbenzimidazole-5-sulfonamide
CID 16597923
[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]methyl cyclopentanecarboxylate
CID 8011839

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]-1-ethyl-N,N-dimethylbenzimidazole-5-sulfonamide?
The IUPAC name of 2-[[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]-1-ethyl-N,N-dimethylbenzimidazole-5-sulfonamide (CID 41169559) is 2-[[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]-1-ethyl-N,N-dimethylbenzimidazole-5-sulfonamide.
What is the SMILES notation for 2-[[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]-1-ethyl-N,N-dimethylbenzimidazole-5-sulfonamide?
The canonical SMILES for 2-[[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]-1-ethyl-N,N-dimethylbenzimidazole-5-sulfonamide is CCn1c(CN2CCC[C@H]2c2nc3ccccc3s2)nc2cc(S(=O)(=O)N(C)C)ccc21.
What is the InChIKey of 2-[[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]-1-ethyl-N,N-dimethylbenzimidazole-5-sulfonamide?
The InChIKey is VGXRNOLMUKBHAT-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H27N5O2S2/c1-4-28-19-12-11-16(32(29,30)26(2)3)14-18(19)24-22(28)15-27-13-7-9-20(27)23-25-17-8-5-6-10-21(17)31-23/h5-6,8,10-12,14,20H,4,7,9,13,15H2,1-3H3/t20-/m0/s1.
What are the key properties of 2-[[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]-1-ethyl-N,N-dimethylbenzimidazole-5-sulfonamide?
2-[[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]-1-ethyl-N,N-dimethylbenzimidazole-5-sulfonamide has a molecular weight of 469.64 g/mol, XLogP of 4.25, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]-1-ethyl-N,N-dimethylbenzimidazole-5-sulfonamide is sourced from PubChem (CID 41169559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).