2-[(5-chloro-2-fluoroanilino)methyl]-N,N-dimethyl-1-propylbenzimidazole-5-sulfonamide

C19H22ClFN4O2S — CID 46678234

IUPAC2-[(5-chloro-2-fluoroanilino)methyl]-N,N-dimethyl-1-propylbenzimidazole-5-sulfonamide
SMILESCCCn1c(CNc2cc(Cl)ccc2F)nc2cc(S(=O)(=O)N(C)C)ccc21
InChIInChI=1S/C19H22ClFN4O2S/c1-4-9-25-18-8-6-14(28(26,27)24(2)3)11-17(18)23-19(25)12-22-16-10-13(20)5-7-15(16)21/h5-8,10-11,22H,4,9,12H2,1-3H3
InChIKeyDKPAGSXXDIKDPQ-UHFFFAOYSA-N
MW424.93 g/mol
LogP4.10
Rot. Bonds7

About 2-[(5-chloro-2-fluoroanilino)methyl]-N,N-dimethyl-1-propylbenzimidazole-5-sulfonamide

2-[(5-chloro-2-fluoroanilino)methyl]-N,N-dimethyl-1-propylbenzimidazole-5-sulfonamide (PubChem CID 46678234) has the molecular formula C19H22ClFN4O2S and a molecular weight of 424.93 g/mol. Its IUPAC name is 2-[(5-chloro-2-fluoroanilino)methyl]-N,N-dimethyl-1-propylbenzimidazole-5-sulfonamide.

Molecular Properties

Compound Name2-[(5-chloro-2-fluoroanilino)methyl]-N,N-dimethyl-1-propylbenzimidazole-5-sulfonamide
PubChem CID46678234
Molecular FormulaC19H22ClFN4O2S
Molecular Weight424.93 g/mol
Exact Mass424.11
IUPAC Name2-[(5-chloro-2-fluoroanilino)methyl]-N,N-dimethyl-1-propylbenzimidazole-5-sulfonamide
SMILESCCCn1c(CNc2cc(Cl)ccc2F)nc2cc(S(=O)(=O)N(C)C)ccc21
InChIInChI=1S/C19H22ClFN4O2S/c1-4-9-25-18-8-6-14(28(26,27)24(2)3)11-17(18)23-19(25)12-22-16-10-13(20)5-7-15(16)21/h5-8,10-11,22H,4,9,12H2,1-3H3
InChIKeyDKPAGSXXDIKDPQ-UHFFFAOYSA-N
XLogP4.10
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.93
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(3,4-difluoroanilino)methyl]-N,N-dimethyl-1-propylbenzimidazole-5-sulfonamide
CID 112799809
2-[(2-benzylanilino)methyl]-N,N-dimethyl-1-propylbenzimidazole-5-sulfonamide
CID 33163913
2-[[1-(3-chlorophenyl)ethylamino]methyl]-N,N-dimethyl-1-propylbenzimidazole-5-sulfonamide
CID 112771054
N,N-dimethyl-1-propyl-2-[[2-(2,2,2-trifluoroethylsulfanyl)anilino]methyl]benzimidazole-5-sulfonamide
CID 55535080
2-[[1-(2-fluorophenyl)ethylamino]methyl]-N,N-dimethyl-1-propylbenzimidazole-5-sulfonamide
CID 18191536
N,N-dimethyl-1-propyl-2-[[3-(trifluoromethyl)anilino]methyl]benzimidazole-5-sulfonamide
CID 46633443
[5-(dimethylsulfamoyl)-1-propylbenzimidazol-2-yl]methyl 2,5-dichlorobenzoate
CID 46814003
2-[(6-chloro-1,3-benzoxazol-2-yl)sulfanylmethyl]-N,N-dimethyl-1-propylbenzimidazole-5-sulfonamide
CID 39808490
2-[(2,4-difluorophenoxy)methyl]-N,N-dimethyl-1-propylbenzimidazole-5-sulfonamide
CID 25342079
2-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-N,N-dimethyl-1-propylbenzimidazole-5-sulfonamide
CID 29114372
N,N-dimethyl-1-propyl-2-[(1-pyridin-3-ylethylamino)methyl]benzimidazole-5-sulfonamide
CID 112801808
N,N-dimethyl-2-[(4-methylphenyl)sulfanylmethyl]-1-propylbenzimidazole-5-sulfonamide
CID 29114607

Frequently Asked Questions

What is the IUPAC name of 2-[(5-chloro-2-fluoroanilino)methyl]-N,N-dimethyl-1-propylbenzimidazole-5-sulfonamide?
The IUPAC name of 2-[(5-chloro-2-fluoroanilino)methyl]-N,N-dimethyl-1-propylbenzimidazole-5-sulfonamide (CID 46678234) is 2-[(5-chloro-2-fluoroanilino)methyl]-N,N-dimethyl-1-propylbenzimidazole-5-sulfonamide.
What is the SMILES notation for 2-[(5-chloro-2-fluoroanilino)methyl]-N,N-dimethyl-1-propylbenzimidazole-5-sulfonamide?
The canonical SMILES for 2-[(5-chloro-2-fluoroanilino)methyl]-N,N-dimethyl-1-propylbenzimidazole-5-sulfonamide is CCCn1c(CNc2cc(Cl)ccc2F)nc2cc(S(=O)(=O)N(C)C)ccc21.
What is the InChIKey of 2-[(5-chloro-2-fluoroanilino)methyl]-N,N-dimethyl-1-propylbenzimidazole-5-sulfonamide?
The InChIKey is DKPAGSXXDIKDPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClFN4O2S/c1-4-9-25-18-8-6-14(28(26,27)24(2)3)11-17(18)23-19(25)12-22-16-10-13(20)5-7-15(16)21/h5-8,10-11,22H,4,9,12H2,1-3H3.
What are the key properties of 2-[(5-chloro-2-fluoroanilino)methyl]-N,N-dimethyl-1-propylbenzimidazole-5-sulfonamide?
2-[(5-chloro-2-fluoroanilino)methyl]-N,N-dimethyl-1-propylbenzimidazole-5-sulfonamide has a molecular weight of 424.93 g/mol, XLogP of 4.10, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chloro-2-fluoroanilino)methyl]-N,N-dimethyl-1-propylbenzimidazole-5-sulfonamide is sourced from PubChem (CID 46678234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).