N-benzyl-3-[benzyl-(1-methylimidazol-4-yl)sulfonylamino]benzamide;3-[(4-chlorophenyl)methyl-(1-methylpyrazol-3-yl)sulfonylamino]-N-(2-hydroxyethyl)benzamide

C45H45ClN8O7S2 — CID 87354222

IUPACN-benzyl-3-[benzyl-(1-methylimidazol-4-yl)sulfonylamino]benzamide;3-[(4-chlorophenyl)methyl-(1-methylpyrazol-3-yl)sulfonylamino]-N-(2-hydroxyethyl)benzamide
SMILESCn1ccc(S(=O)(=O)N(Cc2ccc(Cl)cc2)c2cccc(C(=O)NCCO)c2)n1.Cn1cnc(S(=O)(=O)N(Cc2ccccc2)c2cccc(C(=O)NCc3ccccc3)c2)c1
InChIInChI=1S/C25H24N4O3S.C20H21ClN4O4S/c1-28-18-24(27-19-28)33(31,32)29(17-21-11-6-3-7-12-21)23-14-8-13-22(15-23)25(30)26-16-20-9-4-2-5-10-20;1-24-11-9-19(23-24)30(28,29)25(14-15-5-7-17(21)8-6-15)18-4-2-3-16(13-18)20(27)22-10-12-26/h2-15,18-19H,16-17H2,1H3,(H,26,30);2-9,11,13,26H,10,12,14H2,1H3,(H,22,27)
InChIKeyPTPBYSNHLQIJMD-UHFFFAOYSA-N
MW909.49 g/mol
LogP5.94
Rot. Bonds16

About N-benzyl-3-[benzyl-(1-methylimidazol-4-yl)sulfonylamino]benzamide;3-[(4-chlorophenyl)methyl-(1-methylpyrazol-3-yl)sulfonylamino]-N-(2-hydroxyethyl)benzamide

N-benzyl-3-[benzyl-(1-methylimidazol-4-yl)sulfonylamino]benzamide;3-[(4-chlorophenyl)methyl-(1-methylpyrazol-3-yl)sulfonylamino]-N-(2-hydroxyethyl)benzamide (PubChem CID 87354222) has the molecular formula C45H45ClN8O7S2 and a molecular weight of 909.49 g/mol. Its IUPAC name is N-benzyl-3-[benzyl-(1-methylimidazol-4-yl)sulfonylamino]benzamide;3-[(4-chlorophenyl)methyl-(1-methylpyrazol-3-yl)sulfonylamino]-N-(2-hydroxyethyl)benzamide.

Molecular Properties

Compound NameN-benzyl-3-[benzyl-(1-methylimidazol-4-yl)sulfonylamino]benzamide;3-[(4-chlorophenyl)methyl-(1-methylpyrazol-3-yl)sulfonylamino]-N-(2-hydroxyethyl)benzamide
PubChem CID87354222
Molecular FormulaC45H45ClN8O7S2
Molecular Weight909.49 g/mol
Exact Mass908.25
IUPAC NameN-benzyl-3-[benzyl-(1-methylimidazol-4-yl)sulfonylamino]benzamide;3-[(4-chlorophenyl)methyl-(1-methylpyrazol-3-yl)sulfonylamino]-N-(2-hydroxyethyl)benzamide
SMILESCn1ccc(S(=O)(=O)N(Cc2ccc(Cl)cc2)c2cccc(C(=O)NCCO)c2)n1.Cn1cnc(S(=O)(=O)N(Cc2ccccc2)c2cccc(C(=O)NCc3ccccc3)c2)c1
InChIInChI=1S/C25H24N4O3S.C20H21ClN4O4S/c1-28-18-24(27-19-28)33(31,32)29(17-21-11-6-3-7-12-21)23-14-8-13-22(15-23)25(30)26-16-20-9-4-2-5-10-20;1-24-11-9-19(23-24)30(28,29)25(14-15-5-7-17(21)8-6-15)18-4-2-3-16(13-18)20(27)22-10-12-26/h2-15,18-19H,16-17H2,1H3,(H,26,30);2-9,11,13,26H,10,12,14H2,1H3,(H,22,27)
InChIKeyPTPBYSNHLQIJMD-UHFFFAOYSA-N
XLogP5.94
TPSA188.83 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500909.49
LogP ≤ 55.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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Related Compounds

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tert-butyl 3-[(4-chlorophenyl)methyl-(1-methylimidazol-4-yl)sulfonylamino]benzoate
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5-[benzenesulfonyl(benzyl)amino]-2-fluoro-N-propan-2-ylbenzamide;5-[benzyl-(4-fluorophenyl)sulfonylamino]-2-fluoro-N-propan-2-ylbenzamide;5-[benzyl-(1-methylimidazol-4-yl)sulfonylamino]-2-fluoro-N-propan-2-ylbenzamide
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Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-[benzyl-(1-methylimidazol-4-yl)sulfonylamino]benzamide;3-[(4-chlorophenyl)methyl-(1-methylpyrazol-3-yl)sulfonylamino]-N-(2-hydroxyethyl)benzamide?
The IUPAC name of N-benzyl-3-[benzyl-(1-methylimidazol-4-yl)sulfonylamino]benzamide;3-[(4-chlorophenyl)methyl-(1-methylpyrazol-3-yl)sulfonylamino]-N-(2-hydroxyethyl)benzamide (CID 87354222) is N-benzyl-3-[benzyl-(1-methylimidazol-4-yl)sulfonylamino]benzamide;3-[(4-chlorophenyl)methyl-(1-methylpyrazol-3-yl)sulfonylamino]-N-(2-hydroxyethyl)benzamide.
What is the SMILES notation for N-benzyl-3-[benzyl-(1-methylimidazol-4-yl)sulfonylamino]benzamide;3-[(4-chlorophenyl)methyl-(1-methylpyrazol-3-yl)sulfonylamino]-N-(2-hydroxyethyl)benzamide?
The canonical SMILES for N-benzyl-3-[benzyl-(1-methylimidazol-4-yl)sulfonylamino]benzamide;3-[(4-chlorophenyl)methyl-(1-methylpyrazol-3-yl)sulfonylamino]-N-(2-hydroxyethyl)benzamide is Cn1ccc(S(=O)(=O)N(Cc2ccc(Cl)cc2)c2cccc(C(=O)NCCO)c2)n1.Cn1cnc(S(=O)(=O)N(Cc2ccccc2)c2cccc(C(=O)NCc3ccccc3)c2)c1.
What is the InChIKey of N-benzyl-3-[benzyl-(1-methylimidazol-4-yl)sulfonylamino]benzamide;3-[(4-chlorophenyl)methyl-(1-methylpyrazol-3-yl)sulfonylamino]-N-(2-hydroxyethyl)benzamide?
The InChIKey is PTPBYSNHLQIJMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O3S.C20H21ClN4O4S/c1-28-18-24(27-19-28)33(31,32)29(17-21-11-6-3-7-12-21)23-14-8-13-22(15-23)25(30)26-16-20-9-4-2-5-10-20;1-24-11-9-19(23-24)30(28,29)25(14-15-5-7-17(21)8-6-15)18-4-2-3-16(13-18)20(27)22-10-12-26/h2-15,18-19H,16-17H2,1H3,(H,26,30);2-9,11,13,26H,10,12,14H2,1H3,(H,22,27).
What are the key properties of N-benzyl-3-[benzyl-(1-methylimidazol-4-yl)sulfonylamino]benzamide;3-[(4-chlorophenyl)methyl-(1-methylpyrazol-3-yl)sulfonylamino]-N-(2-hydroxyethyl)benzamide?
N-benzyl-3-[benzyl-(1-methylimidazol-4-yl)sulfonylamino]benzamide;3-[(4-chlorophenyl)methyl-(1-methylpyrazol-3-yl)sulfonylamino]-N-(2-hydroxyethyl)benzamide has a molecular weight of 909.49 g/mol, XLogP of 5.94, 16 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-[benzyl-(1-methylimidazol-4-yl)sulfonylamino]benzamide;3-[(4-chlorophenyl)methyl-(1-methylpyrazol-3-yl)sulfonylamino]-N-(2-hydroxyethyl)benzamide is sourced from PubChem (CID 87354222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).