5-chloro-1-(4-ethylphenyl)sulfonyl-2-naphthalen-1-ylbenzimidazole;6-chloro-1-(4-ethylphenyl)sulfonyl-2-naphthalen-1-ylbenzimidazole;6-chloro-2-naphthalen-1-yl-1H-benzimidazole;4-chloro-2-nitroaniline;4-ethylbenzenesulfonyl chloride;naphthalene-1-carbaldehyde

C92H71Cl5N8O9S3 — CID 167533936

IUPAC5-chloro-1-(4-ethylphenyl)sulfonyl-2-naphthalen-1-ylbenzimidazole;6-chloro-1-(4-ethylphenyl)sulfonyl-2-naphthalen-1-ylbenzimidazole;6-chloro-2-naphthalen-1-yl-1H-benzimidazole;4-chloro-2-nitroaniline;4-ethylbenzenesulfonyl chloride;naphthalene-1-carbaldehyde
SMILESCCc1ccc(S(=O)(=O)Cl)cc1.CCc1ccc(S(=O)(=O)n2c(-c3cccc4ccccc34)nc3cc(Cl)ccc32)cc1.CCc1ccc(S(=O)(=O)n2c(-c3cccc4ccccc34)nc3ccc(Cl)cc32)cc1.Clc1ccc2nc(-c3cccc4ccccc34)[nH]c2c1.Nc1ccc(Cl)cc1[N+](=O)[O-].O=Cc1cccc2ccccc12
InChIInChI=1S/2C25H19ClN2O2S.C17H11ClN2.C11H8O.C8H9ClO2S.C6H5ClN2O2/c1-2-17-10-13-20(14-11-17)31(29,30)28-24-15-12-19(26)16-23(24)27-25(28)22-9-5-7-18-6-3-4-8-21(18)22;1-2-17-10-13-20(14-11-17)31(29,30)28-24-16-19(26)12-15-23(24)27-25(28)22-9-5-7-18-6-3-4-8-21(18)22;18-12-8-9-15-16(10-12)20-17(19-15)14-7-3-5-11-4-1-2-6-13(11)14;12-8-10-6-3-5-9-4-1-2-7-11(9)10;1-2-7-3-5-8(6-4-7)12(9,10)11;7-4-1-2-5(8)6(3-4)9(10)11/h2*3-16H,2H2,1H3;1-10H,(H,19,20);1-8H;3-6H,2H2,1H3;1-3H,8H2
InChIKeyAIGNMERFROZBMU-UHFFFAOYSA-N
MW1706.09 g/mol
LogP24.31
Rot. Bonds13

About 5-chloro-1-(4-ethylphenyl)sulfonyl-2-naphthalen-1-ylbenzimidazole;6-chloro-1-(4-ethylphenyl)sulfonyl-2-naphthalen-1-ylbenzimidazole;6-chloro-2-naphthalen-1-yl-1H-benzimidazole;4-chloro-2-nitroaniline;4-ethylbenzenesulfonyl chloride;naphthalene-1-carbaldehyde

5-chloro-1-(4-ethylphenyl)sulfonyl-2-naphthalen-1-ylbenzimidazole;6-chloro-1-(4-ethylphenyl)sulfonyl-2-naphthalen-1-ylbenzimidazole;6-chloro-2-naphthalen-1-yl-1H-benzimidazole;4-chloro-2-nitroaniline;4-ethylbenzenesulfonyl chloride;naphthalene-1-carbaldehyde (PubChem CID 167533936) has the molecular formula C92H71Cl5N8O9S3 and a molecular weight of 1706.09 g/mol. Its IUPAC name is 5-chloro-1-(4-ethylphenyl)sulfonyl-2-naphthalen-1-ylbenzimidazole;6-chloro-1-(4-ethylphenyl)sulfonyl-2-naphthalen-1-ylbenzimidazole;6-chloro-2-naphthalen-1-yl-1H-benzimidazole;4-chloro-2-nitroaniline;4-ethylbenzenesulfonyl chloride;naphthalene-1-carbaldehyde.

Molecular Properties

Compound Name5-chloro-1-(4-ethylphenyl)sulfonyl-2-naphthalen-1-ylbenzimidazole;6-chloro-1-(4-ethylphenyl)sulfonyl-2-naphthalen-1-ylbenzimidazole;6-chloro-2-naphthalen-1-yl-1H-benzimidazole;4-chloro-2-nitroaniline;4-ethylbenzenesulfonyl chloride;naphthalene-1-carbaldehyde
PubChem CID167533936
Molecular FormulaC92H71Cl5N8O9S3
Molecular Weight1706.09 g/mol
Exact Mass1702.29
IUPAC Name5-chloro-1-(4-ethylphenyl)sulfonyl-2-naphthalen-1-ylbenzimidazole;6-chloro-1-(4-ethylphenyl)sulfonyl-2-naphthalen-1-ylbenzimidazole;6-chloro-2-naphthalen-1-yl-1H-benzimidazole;4-chloro-2-nitroaniline;4-ethylbenzenesulfonyl chloride;naphthalene-1-carbaldehyde
SMILESCCc1ccc(S(=O)(=O)Cl)cc1.CCc1ccc(S(=O)(=O)n2c(-c3cccc4ccccc34)nc3cc(Cl)ccc32)cc1.CCc1ccc(S(=O)(=O)n2c(-c3cccc4ccccc34)nc3ccc(Cl)cc32)cc1.Clc1ccc2nc(-c3cccc4ccccc34)[nH]c2c1.Nc1ccc(Cl)cc1[N+](=O)[O-].O=Cc1cccc2ccccc12
InChIInChI=1S/2C25H19ClN2O2S.C17H11ClN2.C11H8O.C8H9ClO2S.C6H5ClN2O2/c1-2-17-10-13-20(14-11-17)31(29,30)28-24-15-12-19(26)16-23(24)27-25(28)22-9-5-7-18-6-3-4-8-21(18)22;1-2-17-10-13-20(14-11-17)31(29,30)28-24-16-19(26)12-15-23(24)27-25(28)22-9-5-7-18-6-3-4-8-21(18)22;18-12-8-9-15-16(10-12)20-17(19-15)14-7-3-5-11-4-1-2-6-13(11)14;12-8-10-6-3-5-9-4-1-2-7-11(9)10;1-2-7-3-5-8(6-4-7)12(9,10)11;7-4-1-2-5(8)6(3-4)9(10)11/h2*3-16H,2H2,1H3;1-10H,(H,19,20);1-8H;3-6H,2H2,1H3;1-3H,8H2
InChIKeyAIGNMERFROZBMU-UHFFFAOYSA-N
XLogP24.31
TPSA252.97 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds13
Heavy Atoms117
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001706.09
LogP ≤ 524.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-1-(4-ethylphenyl)sulfonyl-2-naphthalen-1-ylbenzimidazole;6-chloro-1-(4-ethylphenyl)sulfonyl-2-naphthalen-1-ylbenzimidazole;6-chloro-2-naphthalen-1-yl-1H-benzimidazole;4-chloro-2-nitroaniline;4-ethylbenzenesulfonyl chloride;naphthalene-1-carbaldehyde?
The IUPAC name of 5-chloro-1-(4-ethylphenyl)sulfonyl-2-naphthalen-1-ylbenzimidazole;6-chloro-1-(4-ethylphenyl)sulfonyl-2-naphthalen-1-ylbenzimidazole;6-chloro-2-naphthalen-1-yl-1H-benzimidazole;4-chloro-2-nitroaniline;4-ethylbenzenesulfonyl chloride;naphthalene-1-carbaldehyde (CID 167533936) is 5-chloro-1-(4-ethylphenyl)sulfonyl-2-naphthalen-1-ylbenzimidazole;6-chloro-1-(4-ethylphenyl)sulfonyl-2-naphthalen-1-ylbenzimidazole;6-chloro-2-naphthalen-1-yl-1H-benzimidazole;4-chloro-2-nitroaniline;4-ethylbenzenesulfonyl chloride;naphthalene-1-carbaldehyde.
What is the SMILES notation for 5-chloro-1-(4-ethylphenyl)sulfonyl-2-naphthalen-1-ylbenzimidazole;6-chloro-1-(4-ethylphenyl)sulfonyl-2-naphthalen-1-ylbenzimidazole;6-chloro-2-naphthalen-1-yl-1H-benzimidazole;4-chloro-2-nitroaniline;4-ethylbenzenesulfonyl chloride;naphthalene-1-carbaldehyde?
The canonical SMILES for 5-chloro-1-(4-ethylphenyl)sulfonyl-2-naphthalen-1-ylbenzimidazole;6-chloro-1-(4-ethylphenyl)sulfonyl-2-naphthalen-1-ylbenzimidazole;6-chloro-2-naphthalen-1-yl-1H-benzimidazole;4-chloro-2-nitroaniline;4-ethylbenzenesulfonyl chloride;naphthalene-1-carbaldehyde is CCc1ccc(S(=O)(=O)Cl)cc1.CCc1ccc(S(=O)(=O)n2c(-c3cccc4ccccc34)nc3cc(Cl)ccc32)cc1.CCc1ccc(S(=O)(=O)n2c(-c3cccc4ccccc34)nc3ccc(Cl)cc32)cc1.Clc1ccc2nc(-c3cccc4ccccc34)[nH]c2c1.Nc1ccc(Cl)cc1[N+](=O)[O-].O=Cc1cccc2ccccc12.
What is the InChIKey of 5-chloro-1-(4-ethylphenyl)sulfonyl-2-naphthalen-1-ylbenzimidazole;6-chloro-1-(4-ethylphenyl)sulfonyl-2-naphthalen-1-ylbenzimidazole;6-chloro-2-naphthalen-1-yl-1H-benzimidazole;4-chloro-2-nitroaniline;4-ethylbenzenesulfonyl chloride;naphthalene-1-carbaldehyde?
The InChIKey is AIGNMERFROZBMU-UHFFFAOYSA-N. The full InChI is InChI=1S/2C25H19ClN2O2S.C17H11ClN2.C11H8O.C8H9ClO2S.C6H5ClN2O2/c1-2-17-10-13-20(14-11-17)31(29,30)28-24-15-12-19(26)16-23(24)27-25(28)22-9-5-7-18-6-3-4-8-21(18)22;1-2-17-10-13-20(14-11-17)31(29,30)28-24-16-19(26)12-15-23(24)27-25(28)22-9-5-7-18-6-3-4-8-21(18)22;18-12-8-9-15-16(10-12)20-17(19-15)14-7-3-5-11-4-1-2-6-13(11)14;12-8-10-6-3-5-9-4-1-2-7-11(9)10;1-2-7-3-5-8(6-4-7)12(9,10)11;7-4-1-2-5(8)6(3-4)9(10)11/h2*3-16H,2H2,1H3;1-10H,(H,19,20);1-8H;3-6H,2H2,1H3;1-3H,8H2.
What are the key properties of 5-chloro-1-(4-ethylphenyl)sulfonyl-2-naphthalen-1-ylbenzimidazole;6-chloro-1-(4-ethylphenyl)sulfonyl-2-naphthalen-1-ylbenzimidazole;6-chloro-2-naphthalen-1-yl-1H-benzimidazole;4-chloro-2-nitroaniline;4-ethylbenzenesulfonyl chloride;naphthalene-1-carbaldehyde?
5-chloro-1-(4-ethylphenyl)sulfonyl-2-naphthalen-1-ylbenzimidazole;6-chloro-1-(4-ethylphenyl)sulfonyl-2-naphthalen-1-ylbenzimidazole;6-chloro-2-naphthalen-1-yl-1H-benzimidazole;4-chloro-2-nitroaniline;4-ethylbenzenesulfonyl chloride;naphthalene-1-carbaldehyde has a molecular weight of 1706.09 g/mol, XLogP of 24.31, 13 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-(4-ethylphenyl)sulfonyl-2-naphthalen-1-ylbenzimidazole;6-chloro-1-(4-ethylphenyl)sulfonyl-2-naphthalen-1-ylbenzimidazole;6-chloro-2-naphthalen-1-yl-1H-benzimidazole;4-chloro-2-nitroaniline;4-ethylbenzenesulfonyl chloride;naphthalene-1-carbaldehyde is sourced from PubChem (CID 167533936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).