1-butyl-2-[[4-(4-hydroxyphenyl)piperazin-1-yl]methyl]benzimidazole-5-sulfonamide

C22H29N5O3S — CID 39777111

IUPAC1-butyl-2-[[4-(4-hydroxyphenyl)piperazin-1-yl]methyl]benzimidazole-5-sulfonamide
SMILESCCCCn1c(CN2CCN(c3ccc(O)cc3)CC2)nc2cc(S(N)(=O)=O)ccc21
InChIInChI=1S/C22H29N5O3S/c1-2-3-10-27-21-9-8-19(31(23,29)30)15-20(21)24-22(27)16-25-11-13-26(14-12-25)17-4-6-18(28)7-5-17/h4-9,15,28H,2-3,10-14,16H2,1H3,(H2,23,29,30)
InChIKeyHMFMWIZDSQJRMH-UHFFFAOYSA-N
MW443.57 g/mol
LogP2.51
Rot. Bonds7

About 1-butyl-2-[[4-(4-hydroxyphenyl)piperazin-1-yl]methyl]benzimidazole-5-sulfonamide

1-butyl-2-[[4-(4-hydroxyphenyl)piperazin-1-yl]methyl]benzimidazole-5-sulfonamide (PubChem CID 39777111) has the molecular formula C22H29N5O3S and a molecular weight of 443.57 g/mol. Its IUPAC name is 1-butyl-2-[[4-(4-hydroxyphenyl)piperazin-1-yl]methyl]benzimidazole-5-sulfonamide.

Molecular Properties

Compound Name1-butyl-2-[[4-(4-hydroxyphenyl)piperazin-1-yl]methyl]benzimidazole-5-sulfonamide
PubChem CID39777111
Molecular FormulaC22H29N5O3S
Molecular Weight443.57 g/mol
Exact Mass443.20
IUPAC Name1-butyl-2-[[4-(4-hydroxyphenyl)piperazin-1-yl]methyl]benzimidazole-5-sulfonamide
SMILESCCCCn1c(CN2CCN(c3ccc(O)cc3)CC2)nc2cc(S(N)(=O)=O)ccc21
InChIInChI=1S/C22H29N5O3S/c1-2-3-10-27-21-9-8-19(31(23,29)30)15-20(21)24-22(27)16-25-11-13-26(14-12-25)17-4-6-18(28)7-5-17/h4-9,15,28H,2-3,10-14,16H2,1H3,(H2,23,29,30)
InChIKeyHMFMWIZDSQJRMH-UHFFFAOYSA-N
XLogP2.51
TPSA104.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.57
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-butyl-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanylbenzimidazole-5-sulfonamide
CID 4812089
(1-butyl-5-sulfamoylbenzimidazol-2-yl)methyl 2-hydroxy-3-methylbenzoate
CID 40709893
1-butyl-2-[[2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]benzimidazole-5-sulfonamide
CID 38846414
2-[(2-bromophenoxy)methyl]-1-butylbenzimidazole-5-sulfonamide
CID 38895198
2-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-N,N-dimethyl-1-propylbenzimidazole-5-sulfonamide
CID 29114372
(1-butyl-5-sulfamoylbenzimidazol-2-yl)methyl 9-oxobicyclo[3.3.1]nonane-3-carboxylate
CID 42918344
4-[4-[(1-benzyl-5-chlorobenzimidazol-2-yl)methyl]piperazin-1-yl]phenol
CID 30238912
1-butyl-2-[(2-cyanophenoxy)methyl]benzimidazole-5-sulfonamide
CID 4780765
(1-butyl-5-sulfamoylbenzimidazol-2-yl)methyl 1H-indazole-3-carboxylate
CID 29351454
(1-butyl-5-sulfamoylbenzimidazol-2-yl)methyl 4-chloro-1H-pyrrole-2-carboxylate
CID 18123005
(1-butyl-5-sulfamoylbenzimidazol-2-yl)methyl 3-(4-fluorophenyl)propanoate
CID 18225646
1-butyl-2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzimidazole-5-sulfonamide
CID 7494246

Frequently Asked Questions

What is the IUPAC name of 1-butyl-2-[[4-(4-hydroxyphenyl)piperazin-1-yl]methyl]benzimidazole-5-sulfonamide?
The IUPAC name of 1-butyl-2-[[4-(4-hydroxyphenyl)piperazin-1-yl]methyl]benzimidazole-5-sulfonamide (CID 39777111) is 1-butyl-2-[[4-(4-hydroxyphenyl)piperazin-1-yl]methyl]benzimidazole-5-sulfonamide.
What is the SMILES notation for 1-butyl-2-[[4-(4-hydroxyphenyl)piperazin-1-yl]methyl]benzimidazole-5-sulfonamide?
The canonical SMILES for 1-butyl-2-[[4-(4-hydroxyphenyl)piperazin-1-yl]methyl]benzimidazole-5-sulfonamide is CCCCn1c(CN2CCN(c3ccc(O)cc3)CC2)nc2cc(S(N)(=O)=O)ccc21.
What is the InChIKey of 1-butyl-2-[[4-(4-hydroxyphenyl)piperazin-1-yl]methyl]benzimidazole-5-sulfonamide?
The InChIKey is HMFMWIZDSQJRMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O3S/c1-2-3-10-27-21-9-8-19(31(23,29)30)15-20(21)24-22(27)16-25-11-13-26(14-12-25)17-4-6-18(28)7-5-17/h4-9,15,28H,2-3,10-14,16H2,1H3,(H2,23,29,30).
What are the key properties of 1-butyl-2-[[4-(4-hydroxyphenyl)piperazin-1-yl]methyl]benzimidazole-5-sulfonamide?
1-butyl-2-[[4-(4-hydroxyphenyl)piperazin-1-yl]methyl]benzimidazole-5-sulfonamide has a molecular weight of 443.57 g/mol, XLogP of 2.51, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-2-[[4-(4-hydroxyphenyl)piperazin-1-yl]methyl]benzimidazole-5-sulfonamide is sourced from PubChem (CID 39777111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).