2-[(6-chloro-1,3-benzoxazol-2-yl)sulfanylmethyl]-N,N-dimethyl-1-propylbenzimidazole-5-sulfonamide

C20H21ClN4O3S2 — CID 39808490

IUPAC2-[(6-chloro-1,3-benzoxazol-2-yl)sulfanylmethyl]-N,N-dimethyl-1-propylbenzimidazole-5-sulfonamide
SMILESCCCn1c(CSc2nc3ccc(Cl)cc3o2)nc2cc(S(=O)(=O)N(C)C)ccc21
InChIInChI=1S/C20H21ClN4O3S2/c1-4-9-25-17-8-6-14(30(26,27)24(2)3)11-16(17)22-19(25)12-29-20-23-15-7-5-13(21)10-18(15)28-20/h5-8,10-11H,4,9,12H2,1-3H3
InChIKeyAVDZKPQFRGABAF-UHFFFAOYSA-N
MW465.00 g/mol
LogP4.78
Rot. Bonds7

About 2-[(6-chloro-1,3-benzoxazol-2-yl)sulfanylmethyl]-N,N-dimethyl-1-propylbenzimidazole-5-sulfonamide

2-[(6-chloro-1,3-benzoxazol-2-yl)sulfanylmethyl]-N,N-dimethyl-1-propylbenzimidazole-5-sulfonamide (PubChem CID 39808490) has the molecular formula C20H21ClN4O3S2 and a molecular weight of 465.00 g/mol. Its IUPAC name is 2-[(6-chloro-1,3-benzoxazol-2-yl)sulfanylmethyl]-N,N-dimethyl-1-propylbenzimidazole-5-sulfonamide.

Molecular Properties

Compound Name2-[(6-chloro-1,3-benzoxazol-2-yl)sulfanylmethyl]-N,N-dimethyl-1-propylbenzimidazole-5-sulfonamide
PubChem CID39808490
Molecular FormulaC20H21ClN4O3S2
Molecular Weight465.00 g/mol
Exact Mass464.07
IUPAC Name2-[(6-chloro-1,3-benzoxazol-2-yl)sulfanylmethyl]-N,N-dimethyl-1-propylbenzimidazole-5-sulfonamide
SMILESCCCn1c(CSc2nc3ccc(Cl)cc3o2)nc2cc(S(=O)(=O)N(C)C)ccc21
InChIInChI=1S/C20H21ClN4O3S2/c1-4-9-25-17-8-6-14(30(26,27)24(2)3)11-16(17)22-19(25)12-29-20-23-15-7-5-13(21)10-18(15)28-20/h5-8,10-11H,4,9,12H2,1-3H3
InChIKeyAVDZKPQFRGABAF-UHFFFAOYSA-N
XLogP4.78
TPSA81.23 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.00
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-N,N-dimethyl-1-propylbenzimidazole-5-sulfonamide
CID 30134426
N,N-dimethyl-2-[(4-methylphenyl)sulfanylmethyl]-1-propylbenzimidazole-5-sulfonamide
CID 29114607
2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1-ethyl-N,N-dimethylbenzimidazole-5-sulfonamide
CID 4821002
2-[(5-chloro-2-fluoroanilino)methyl]-N,N-dimethyl-1-propylbenzimidazole-5-sulfonamide
CID 46678234
[5-(dimethylsulfamoyl)-1-propylbenzimidazol-2-yl]methyl 2,5-dichlorobenzoate
CID 46814003
2-[(3,6-dimethyl-4-oxoquinazolin-2-yl)sulfanylmethyl]-N,N-dimethyl-1-propylbenzimidazole-5-sulfonamide
CID 55752608
2-[[1-(3-chlorophenyl)ethylamino]methyl]-N,N-dimethyl-1-propylbenzimidazole-5-sulfonamide
CID 112771054
2-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-N,N-dimethyl-1-propylbenzimidazole-5-sulfonamide
CID 29114372
N,N-dimethyl-1-propyl-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzimidazole-5-sulfonamide
CID 30010142
2-[(3,4-difluoroanilino)methyl]-N,N-dimethyl-1-propylbenzimidazole-5-sulfonamide
CID 112799809
1-ethyl-2-[[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-N,N-dimethylbenzimidazole-5-sulfonamide
CID 17412948
2-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]sulfanylmethyl]-N,N-dimethyl-1-propylbenzimidazole-5-sulfonamide
CID 46825636

Frequently Asked Questions

What is the IUPAC name of 2-[(6-chloro-1,3-benzoxazol-2-yl)sulfanylmethyl]-N,N-dimethyl-1-propylbenzimidazole-5-sulfonamide?
The IUPAC name of 2-[(6-chloro-1,3-benzoxazol-2-yl)sulfanylmethyl]-N,N-dimethyl-1-propylbenzimidazole-5-sulfonamide (CID 39808490) is 2-[(6-chloro-1,3-benzoxazol-2-yl)sulfanylmethyl]-N,N-dimethyl-1-propylbenzimidazole-5-sulfonamide.
What is the SMILES notation for 2-[(6-chloro-1,3-benzoxazol-2-yl)sulfanylmethyl]-N,N-dimethyl-1-propylbenzimidazole-5-sulfonamide?
The canonical SMILES for 2-[(6-chloro-1,3-benzoxazol-2-yl)sulfanylmethyl]-N,N-dimethyl-1-propylbenzimidazole-5-sulfonamide is CCCn1c(CSc2nc3ccc(Cl)cc3o2)nc2cc(S(=O)(=O)N(C)C)ccc21.
What is the InChIKey of 2-[(6-chloro-1,3-benzoxazol-2-yl)sulfanylmethyl]-N,N-dimethyl-1-propylbenzimidazole-5-sulfonamide?
The InChIKey is AVDZKPQFRGABAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN4O3S2/c1-4-9-25-17-8-6-14(30(26,27)24(2)3)11-16(17)22-19(25)12-29-20-23-15-7-5-13(21)10-18(15)28-20/h5-8,10-11H,4,9,12H2,1-3H3.
What are the key properties of 2-[(6-chloro-1,3-benzoxazol-2-yl)sulfanylmethyl]-N,N-dimethyl-1-propylbenzimidazole-5-sulfonamide?
2-[(6-chloro-1,3-benzoxazol-2-yl)sulfanylmethyl]-N,N-dimethyl-1-propylbenzimidazole-5-sulfonamide has a molecular weight of 465.00 g/mol, XLogP of 4.78, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-chloro-1,3-benzoxazol-2-yl)sulfanylmethyl]-N,N-dimethyl-1-propylbenzimidazole-5-sulfonamide is sourced from PubChem (CID 39808490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).