2-[(1-benzylpyrazol-4-yl)methylsulfanyl]-1-propylbenzimidazole-5-sulfonamide

C21H23N5O2S2 — CID 71907301

IUPAC2-[(1-benzylpyrazol-4-yl)methylsulfanyl]-1-propylbenzimidazole-5-sulfonamide
SMILESCCCn1c(SCc2cnn(Cc3ccccc3)c2)nc2cc(S(N)(=O)=O)ccc21
InChIInChI=1S/C21H23N5O2S2/c1-2-10-26-20-9-8-18(30(22,27)28)11-19(20)24-21(26)29-15-17-12-23-25(14-17)13-16-6-4-3-5-7-16/h3-9,11-12,14H,2,10,13,15H2,1H3,(H2,22,27,28)
InChIKeyQIKXAVKFHDGXKN-UHFFFAOYSA-N
MW441.58 g/mol
LogP3.63
Rot. Bonds8

About 2-[(1-benzylpyrazol-4-yl)methylsulfanyl]-1-propylbenzimidazole-5-sulfonamide

2-[(1-benzylpyrazol-4-yl)methylsulfanyl]-1-propylbenzimidazole-5-sulfonamide (PubChem CID 71907301) has the molecular formula C21H23N5O2S2 and a molecular weight of 441.58 g/mol. Its IUPAC name is 2-[(1-benzylpyrazol-4-yl)methylsulfanyl]-1-propylbenzimidazole-5-sulfonamide.

Molecular Properties

Compound Name2-[(1-benzylpyrazol-4-yl)methylsulfanyl]-1-propylbenzimidazole-5-sulfonamide
PubChem CID71907301
Molecular FormulaC21H23N5O2S2
Molecular Weight441.58 g/mol
Exact Mass441.13
IUPAC Name2-[(1-benzylpyrazol-4-yl)methylsulfanyl]-1-propylbenzimidazole-5-sulfonamide
SMILESCCCn1c(SCc2cnn(Cc3ccccc3)c2)nc2cc(S(N)(=O)=O)ccc21
InChIInChI=1S/C21H23N5O2S2/c1-2-10-26-20-9-8-18(30(22,27)28)11-19(20)24-21(26)29-15-17-12-23-25(14-17)13-16-6-4-3-5-7-16/h3-9,11-12,14H,2,10,13,15H2,1H3,(H2,22,27,28)
InChIKeyQIKXAVKFHDGXKN-UHFFFAOYSA-N
XLogP3.63
TPSA95.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.58
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[(4-fluorophenyl)methylsulfanyl]-1-propylbenzimidazole-5-sulfonamide
CID 30798918
N-ethyl-N-phenyl-2-(1-propyl-5-sulfamoylbenzimidazol-2-yl)sulfanylacetamide
CID 30799052
2-(2-oxopropylsulfanyl)-1-propylbenzimidazole-5-sulfonamide
CID 40657918
2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-1-propylbenzimidazole-5-sulfonamide
CID 40685357
2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1-propylbenzimidazole-5-sulfonamide
CID 134012414
2-[(1-benzylimidazol-2-yl)sulfanylmethyl]-1-butylbenzimidazole-5-sulfonamide
CID 24584849
1-propyl-2-(2-pyridin-2-ylethylsulfanyl)benzimidazole-5-sulfonamide
CID 41434117
1-butyl-2-[(2-cyanophenyl)methylsulfanyl]benzimidazole-5-sulfonamide
CID 7506824
1-ethyl-2-(naphthalen-1-ylmethylsulfanyl)benzimidazole-5-sulfonamide
CID 7481486
2-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-1-propylbenzimidazole-5-sulfonamide
CID 25406660
2-[2-(4-ethoxyphenoxy)ethylsulfanyl]-1-propylbenzimidazole-5-sulfonamide
CID 30798711
2-[[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1-propylbenzimidazole-5-sulfonamide
CID 16601760

Frequently Asked Questions

What is the IUPAC name of 2-[(1-benzylpyrazol-4-yl)methylsulfanyl]-1-propylbenzimidazole-5-sulfonamide?
The IUPAC name of 2-[(1-benzylpyrazol-4-yl)methylsulfanyl]-1-propylbenzimidazole-5-sulfonamide (CID 71907301) is 2-[(1-benzylpyrazol-4-yl)methylsulfanyl]-1-propylbenzimidazole-5-sulfonamide.
What is the SMILES notation for 2-[(1-benzylpyrazol-4-yl)methylsulfanyl]-1-propylbenzimidazole-5-sulfonamide?
The canonical SMILES for 2-[(1-benzylpyrazol-4-yl)methylsulfanyl]-1-propylbenzimidazole-5-sulfonamide is CCCn1c(SCc2cnn(Cc3ccccc3)c2)nc2cc(S(N)(=O)=O)ccc21.
What is the InChIKey of 2-[(1-benzylpyrazol-4-yl)methylsulfanyl]-1-propylbenzimidazole-5-sulfonamide?
The InChIKey is QIKXAVKFHDGXKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O2S2/c1-2-10-26-20-9-8-18(30(22,27)28)11-19(20)24-21(26)29-15-17-12-23-25(14-17)13-16-6-4-3-5-7-16/h3-9,11-12,14H,2,10,13,15H2,1H3,(H2,22,27,28).
What are the key properties of 2-[(1-benzylpyrazol-4-yl)methylsulfanyl]-1-propylbenzimidazole-5-sulfonamide?
2-[(1-benzylpyrazol-4-yl)methylsulfanyl]-1-propylbenzimidazole-5-sulfonamide has a molecular weight of 441.58 g/mol, XLogP of 3.63, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-benzylpyrazol-4-yl)methylsulfanyl]-1-propylbenzimidazole-5-sulfonamide is sourced from PubChem (CID 71907301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).