1-butyl-2-[[[(1R)-1-(3,4-difluorophenyl)ethyl]amino]methyl]benzimidazole-5-sulfonamide

C20H24F2N4O2S — CID 40660240

IUPAC1-butyl-2-[[[(1R)-1-(3,4-difluorophenyl)ethyl]amino]methyl]benzimidazole-5-sulfonamide
SMILESCCCCn1c(CN[C@H](C)c2ccc(F)c(F)c2)nc2cc(S(N)(=O)=O)ccc21
InChIInChI=1S/C20H24F2N4O2S/c1-3-4-9-26-19-8-6-15(29(23,27)28)11-18(19)25-20(26)12-24-13(2)14-5-7-16(21)17(22)10-14/h5-8,10-11,13,24H,3-4,9,12H2,1-2H3,(H2,23,27,28)/t13-/m1/s1
InChIKeyBCSDKAYLEIURFY-CYBMUJFWSA-N
MW422.50 g/mol
LogP3.61
Rot. Bonds8

About 1-butyl-2-[[[(1R)-1-(3,4-difluorophenyl)ethyl]amino]methyl]benzimidazole-5-sulfonamide

1-butyl-2-[[[(1R)-1-(3,4-difluorophenyl)ethyl]amino]methyl]benzimidazole-5-sulfonamide (PubChem CID 40660240) has the molecular formula C20H24F2N4O2S and a molecular weight of 422.50 g/mol. Its IUPAC name is 1-butyl-2-[[[(1R)-1-(3,4-difluorophenyl)ethyl]amino]methyl]benzimidazole-5-sulfonamide.

Molecular Properties

Compound Name1-butyl-2-[[[(1R)-1-(3,4-difluorophenyl)ethyl]amino]methyl]benzimidazole-5-sulfonamide
PubChem CID40660240
Molecular FormulaC20H24F2N4O2S
Molecular Weight422.50 g/mol
Exact Mass422.16
IUPAC Name1-butyl-2-[[[(1R)-1-(3,4-difluorophenyl)ethyl]amino]methyl]benzimidazole-5-sulfonamide
SMILESCCCCn1c(CN[C@H](C)c2ccc(F)c(F)c2)nc2cc(S(N)(=O)=O)ccc21
InChIInChI=1S/C20H24F2N4O2S/c1-3-4-9-26-19-8-6-15(29(23,27)28)11-18(19)25-20(26)12-24-13(2)14-5-7-16(21)17(22)10-14/h5-8,10-11,13,24H,3-4,9,12H2,1-2H3,(H2,23,27,28)/t13-/m1/s1
InChIKeyBCSDKAYLEIURFY-CYBMUJFWSA-N
XLogP3.61
TPSA90.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.50
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[1-(3-chlorophenyl)ethylamino]methyl]-N,N-dimethyl-1-propylbenzimidazole-5-sulfonamide
CID 112771054
2-[[1-(2-fluorophenyl)ethylamino]methyl]-N,N-dimethyl-1-propylbenzimidazole-5-sulfonamide
CID 18191536
1-butyl-2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzimidazole-5-sulfonamide
CID 7494246
2-[(2-bromophenoxy)methyl]-1-butylbenzimidazole-5-sulfonamide
CID 38895198
2-(1-butyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N-[(2R)-pentan-2-yl]acetamide
CID 7839697
N,N-dimethyl-1-propyl-2-[(1-pyridin-3-ylethylamino)methyl]benzimidazole-5-sulfonamide
CID 112801808
(1-butyl-5-sulfamoylbenzimidazol-2-yl)methyl 3-(4-fluorophenyl)propanoate
CID 18225646
1-butyl-2-[[2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]benzimidazole-5-sulfonamide
CID 38846414
3-[1-butyl-5-(dimethylsulfamoyl)benzimidazol-2-yl]-N-[1-(4-fluorophenyl)ethyl]propanamide
CID 42987416
1-butyl-2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanylbenzimidazole-5-sulfonamide
CID 25047932
N-(1-phenylethyl)-3-(1-propyl-5-sulfamoylbenzimidazol-2-yl)propanamide
CID 24539843
2-[(3,4-difluoroanilino)methyl]-N,N-dimethyl-1-propylbenzimidazole-5-sulfonamide
CID 112799809

Frequently Asked Questions

What is the IUPAC name of 1-butyl-2-[[[(1R)-1-(3,4-difluorophenyl)ethyl]amino]methyl]benzimidazole-5-sulfonamide?
The IUPAC name of 1-butyl-2-[[[(1R)-1-(3,4-difluorophenyl)ethyl]amino]methyl]benzimidazole-5-sulfonamide (CID 40660240) is 1-butyl-2-[[[(1R)-1-(3,4-difluorophenyl)ethyl]amino]methyl]benzimidazole-5-sulfonamide.
What is the SMILES notation for 1-butyl-2-[[[(1R)-1-(3,4-difluorophenyl)ethyl]amino]methyl]benzimidazole-5-sulfonamide?
The canonical SMILES for 1-butyl-2-[[[(1R)-1-(3,4-difluorophenyl)ethyl]amino]methyl]benzimidazole-5-sulfonamide is CCCCn1c(CN[C@H](C)c2ccc(F)c(F)c2)nc2cc(S(N)(=O)=O)ccc21.
What is the InChIKey of 1-butyl-2-[[[(1R)-1-(3,4-difluorophenyl)ethyl]amino]methyl]benzimidazole-5-sulfonamide?
The InChIKey is BCSDKAYLEIURFY-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H24F2N4O2S/c1-3-4-9-26-19-8-6-15(29(23,27)28)11-18(19)25-20(26)12-24-13(2)14-5-7-16(21)17(22)10-14/h5-8,10-11,13,24H,3-4,9,12H2,1-2H3,(H2,23,27,28)/t13-/m1/s1.
What are the key properties of 1-butyl-2-[[[(1R)-1-(3,4-difluorophenyl)ethyl]amino]methyl]benzimidazole-5-sulfonamide?
1-butyl-2-[[[(1R)-1-(3,4-difluorophenyl)ethyl]amino]methyl]benzimidazole-5-sulfonamide has a molecular weight of 422.50 g/mol, XLogP of 3.61, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-2-[[[(1R)-1-(3,4-difluorophenyl)ethyl]amino]methyl]benzimidazole-5-sulfonamide is sourced from PubChem (CID 40660240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).