N-[3-[4-(3-benzhydrylbenzimidazol-5-yl)piperazin-1-yl]propyl]methanesulfonamide

C28H33N5O2S — CID 139507935

IUPACN-[3-[4-(3-benzhydrylbenzimidazol-5-yl)piperazin-1-yl]propyl]methanesulfonamide
SMILESCS(=O)(=O)NCCCN1CCN(c2ccc3ncn(C(c4ccccc4)c4ccccc4)c3c2)CC1
InChIInChI=1S/C28H33N5O2S/c1-36(34,35)30-15-8-16-31-17-19-32(20-18-31)25-13-14-26-27(21-25)33(22-29-26)28(23-9-4-2-5-10-23)24-11-6-3-7-12-24/h2-7,9-14,21-22,28,30H,8,15-20H2,1H3
InChIKeyGMMJXLKHVSJRKK-UHFFFAOYSA-N
MW503.67 g/mol
LogP3.74
Rot. Bonds9

About N-[3-[4-(3-benzhydrylbenzimidazol-5-yl)piperazin-1-yl]propyl]methanesulfonamide

N-[3-[4-(3-benzhydrylbenzimidazol-5-yl)piperazin-1-yl]propyl]methanesulfonamide (PubChem CID 139507935) has the molecular formula C28H33N5O2S and a molecular weight of 503.67 g/mol. Its IUPAC name is N-[3-[4-(3-benzhydrylbenzimidazol-5-yl)piperazin-1-yl]propyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[4-(3-benzhydrylbenzimidazol-5-yl)piperazin-1-yl]propyl]methanesulfonamide
PubChem CID139507935
Molecular FormulaC28H33N5O2S
Molecular Weight503.67 g/mol
Exact Mass503.24
IUPAC NameN-[3-[4-(3-benzhydrylbenzimidazol-5-yl)piperazin-1-yl]propyl]methanesulfonamide
SMILESCS(=O)(=O)NCCCN1CCN(c2ccc3ncn(C(c4ccccc4)c4ccccc4)c3c2)CC1
InChIInChI=1S/C28H33N5O2S/c1-36(34,35)30-15-8-16-31-17-19-32(20-18-31)25-13-14-26-27(21-25)33(22-29-26)28(23-9-4-2-5-10-23)24-11-6-3-7-12-24/h2-7,9-14,21-22,28,30H,8,15-20H2,1H3
InChIKeyGMMJXLKHVSJRKK-UHFFFAOYSA-N
XLogP3.74
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.67
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-benzhydryl-6-(4-methylpiperazin-1-yl)benzimidazole
CID 134589008
3-[4-(3-benzhydrylbenzimidazol-5-yl)piperazin-1-yl]propanenitrile
CID 139508001
ethyl 2-[4-(3-benzhydrylbenzimidazol-5-yl)piperazin-1-yl]acetate
CID 139507928
1-benzhydryl-6-[4-(thiophen-2-ylmethyl)piperazin-1-yl]benzimidazole
CID 134605166
1-[cyclohexyl(phenyl)methyl]-6-(4-methylpiperazin-1-yl)benzimidazole
CID 134605369
N-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]methanesulfonamide
CID 13318066
3-methyl-N-[3-(4-phenylpiperazin-1-yl)propyl]benzenesulfonamide
CID 42389147
N-[3-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]propyl]methanesulfonamide
CID 86825544
4-ethoxy-3,5-dimethyl-N-[3-(4-phenylpiperazin-1-yl)propyl]benzenesulfonamide
CID 42389225
1-[3-(methanesulfonamido)propyl]benzimidazole-5-carboxylic acid
CID 106339604
N-[3-[4-(4-chlorophenyl)piperazin-1-yl]propyl]quinoline-3-sulfonamide;hydrochloride
CID 57391157
5-methyl-N-[3-(4-phenylpiperazin-1-yl)propyl]thiophene-2-sulfonamide
CID 42389179

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(3-benzhydrylbenzimidazol-5-yl)piperazin-1-yl]propyl]methanesulfonamide?
The IUPAC name of N-[3-[4-(3-benzhydrylbenzimidazol-5-yl)piperazin-1-yl]propyl]methanesulfonamide (CID 139507935) is N-[3-[4-(3-benzhydrylbenzimidazol-5-yl)piperazin-1-yl]propyl]methanesulfonamide.
What is the SMILES notation for N-[3-[4-(3-benzhydrylbenzimidazol-5-yl)piperazin-1-yl]propyl]methanesulfonamide?
The canonical SMILES for N-[3-[4-(3-benzhydrylbenzimidazol-5-yl)piperazin-1-yl]propyl]methanesulfonamide is CS(=O)(=O)NCCCN1CCN(c2ccc3ncn(C(c4ccccc4)c4ccccc4)c3c2)CC1.
What is the InChIKey of N-[3-[4-(3-benzhydrylbenzimidazol-5-yl)piperazin-1-yl]propyl]methanesulfonamide?
The InChIKey is GMMJXLKHVSJRKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N5O2S/c1-36(34,35)30-15-8-16-31-17-19-32(20-18-31)25-13-14-26-27(21-25)33(22-29-26)28(23-9-4-2-5-10-23)24-11-6-3-7-12-24/h2-7,9-14,21-22,28,30H,8,15-20H2,1H3.
What are the key properties of N-[3-[4-(3-benzhydrylbenzimidazol-5-yl)piperazin-1-yl]propyl]methanesulfonamide?
N-[3-[4-(3-benzhydrylbenzimidazol-5-yl)piperazin-1-yl]propyl]methanesulfonamide has a molecular weight of 503.67 g/mol, XLogP of 3.74, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(3-benzhydrylbenzimidazol-5-yl)piperazin-1-yl]propyl]methanesulfonamide is sourced from PubChem (CID 139507935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).