3-(2-bromoethoxy)-N-(4-chloro-3-pyridin-2-ylphenyl)-4-(methylsulfonylmethyl)benzamide;N-(4-chloro-3-pyridin-2-ylphenyl)-4-(methylsulfonylmethyl)-3-(2-pyrrolidin-1-ylethoxy)benzamide

C48H48BrCl2N5O8S2 — CID 87195357

IUPAC3-(2-bromoethoxy)-N-(4-chloro-3-pyridin-2-ylphenyl)-4-(methylsulfonylmethyl)benzamide;N-(4-chloro-3-pyridin-2-ylphenyl)-4-(methylsulfonylmethyl)-3-(2-pyrrolidin-1-ylethoxy)benzamide
SMILESCS(=O)(=O)Cc1ccc(C(=O)Nc2ccc(Cl)c(-c3ccccn3)c2)cc1OCCBr.CS(=O)(=O)Cc1ccc(C(=O)Nc2ccc(Cl)c(-c3ccccn3)c2)cc1OCCN1CCCC1
InChIInChI=1S/C26H28ClN3O4S.C22H20BrClN2O4S/c1-35(32,33)18-20-8-7-19(16-25(20)34-15-14-30-12-4-5-13-30)26(31)29-21-9-10-23(27)22(17-21)24-6-2-3-11-28-24;1-31(28,29)14-16-6-5-15(12-21(16)30-11-9-23)22(27)26-17-7-8-19(24)18(13-17)20-4-2-3-10-25-20/h2-3,6-11,16-17H,4-5,12-15,18H2,1H3,(H,29,31);2-8,10,12-13H,9,11,14H2,1H3,(H,26,27)
InChIKeyYZXNVLNVDXSESN-UHFFFAOYSA-N
MW1037.88 g/mol
LogP9.65
Rot. Bonds17

About 3-(2-bromoethoxy)-N-(4-chloro-3-pyridin-2-ylphenyl)-4-(methylsulfonylmethyl)benzamide;N-(4-chloro-3-pyridin-2-ylphenyl)-4-(methylsulfonylmethyl)-3-(2-pyrrolidin-1-ylethoxy)benzamide

3-(2-bromoethoxy)-N-(4-chloro-3-pyridin-2-ylphenyl)-4-(methylsulfonylmethyl)benzamide;N-(4-chloro-3-pyridin-2-ylphenyl)-4-(methylsulfonylmethyl)-3-(2-pyrrolidin-1-ylethoxy)benzamide (PubChem CID 87195357) has the molecular formula C48H48BrCl2N5O8S2 and a molecular weight of 1037.88 g/mol. Its IUPAC name is 3-(2-bromoethoxy)-N-(4-chloro-3-pyridin-2-ylphenyl)-4-(methylsulfonylmethyl)benzamide;N-(4-chloro-3-pyridin-2-ylphenyl)-4-(methylsulfonylmethyl)-3-(2-pyrrolidin-1-ylethoxy)benzamide.

Molecular Properties

Compound Name3-(2-bromoethoxy)-N-(4-chloro-3-pyridin-2-ylphenyl)-4-(methylsulfonylmethyl)benzamide;N-(4-chloro-3-pyridin-2-ylphenyl)-4-(methylsulfonylmethyl)-3-(2-pyrrolidin-1-ylethoxy)benzamide
PubChem CID87195357
Molecular FormulaC48H48BrCl2N5O8S2
Molecular Weight1037.88 g/mol
Exact Mass1035.15
IUPAC Name3-(2-bromoethoxy)-N-(4-chloro-3-pyridin-2-ylphenyl)-4-(methylsulfonylmethyl)benzamide;N-(4-chloro-3-pyridin-2-ylphenyl)-4-(methylsulfonylmethyl)-3-(2-pyrrolidin-1-ylethoxy)benzamide
SMILESCS(=O)(=O)Cc1ccc(C(=O)Nc2ccc(Cl)c(-c3ccccn3)c2)cc1OCCBr.CS(=O)(=O)Cc1ccc(C(=O)Nc2ccc(Cl)c(-c3ccccn3)c2)cc1OCCN1CCCC1
InChIInChI=1S/C26H28ClN3O4S.C22H20BrClN2O4S/c1-35(32,33)18-20-8-7-19(16-25(20)34-15-14-30-12-4-5-13-30)26(31)29-21-9-10-23(27)22(17-21)24-6-2-3-11-28-24;1-31(28,29)14-16-6-5-15(12-21(16)30-11-9-23)22(27)26-17-7-8-19(24)18(13-17)20-4-2-3-10-25-20/h2-3,6-11,16-17H,4-5,12-15,18H2,1H3,(H,29,31);2-8,10,12-13H,9,11,14H2,1H3,(H,26,27)
InChIKeyYZXNVLNVDXSESN-UHFFFAOYSA-N
XLogP9.65
TPSA173.96 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds17
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001037.88
LogP ≤ 59.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 3-(2-bromoethoxy)-N-(4-chloro-3-pyridin-2-ylphenyl)-4-(methylsulfonylmethyl)benzamide;N-(4-chloro-3-pyridin-2-ylphenyl)-4-(methylsulfonylmethyl)-3-(2-pyrrolidin-1-ylethoxy)benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(2-bromoethoxy)-N-(4-chloro-3-pyridin-2-ylphenyl)-4-(methylsulfonylmethyl)benzamide;N-(4-chloro-3-pyridin-2-ylphenyl)-4-(methylsulfonylmethyl)-3-(2-pyrrolidin-1-ylethoxy)benzamide?
The IUPAC name of 3-(2-bromoethoxy)-N-(4-chloro-3-pyridin-2-ylphenyl)-4-(methylsulfonylmethyl)benzamide;N-(4-chloro-3-pyridin-2-ylphenyl)-4-(methylsulfonylmethyl)-3-(2-pyrrolidin-1-ylethoxy)benzamide (CID 87195357) is 3-(2-bromoethoxy)-N-(4-chloro-3-pyridin-2-ylphenyl)-4-(methylsulfonylmethyl)benzamide;N-(4-chloro-3-pyridin-2-ylphenyl)-4-(methylsulfonylmethyl)-3-(2-pyrrolidin-1-ylethoxy)benzamide.
What is the SMILES notation for 3-(2-bromoethoxy)-N-(4-chloro-3-pyridin-2-ylphenyl)-4-(methylsulfonylmethyl)benzamide;N-(4-chloro-3-pyridin-2-ylphenyl)-4-(methylsulfonylmethyl)-3-(2-pyrrolidin-1-ylethoxy)benzamide?
The canonical SMILES for 3-(2-bromoethoxy)-N-(4-chloro-3-pyridin-2-ylphenyl)-4-(methylsulfonylmethyl)benzamide;N-(4-chloro-3-pyridin-2-ylphenyl)-4-(methylsulfonylmethyl)-3-(2-pyrrolidin-1-ylethoxy)benzamide is CS(=O)(=O)Cc1ccc(C(=O)Nc2ccc(Cl)c(-c3ccccn3)c2)cc1OCCBr.CS(=O)(=O)Cc1ccc(C(=O)Nc2ccc(Cl)c(-c3ccccn3)c2)cc1OCCN1CCCC1.
What is the InChIKey of 3-(2-bromoethoxy)-N-(4-chloro-3-pyridin-2-ylphenyl)-4-(methylsulfonylmethyl)benzamide;N-(4-chloro-3-pyridin-2-ylphenyl)-4-(methylsulfonylmethyl)-3-(2-pyrrolidin-1-ylethoxy)benzamide?
The InChIKey is YZXNVLNVDXSESN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClN3O4S.C22H20BrClN2O4S/c1-35(32,33)18-20-8-7-19(16-25(20)34-15-14-30-12-4-5-13-30)26(31)29-21-9-10-23(27)22(17-21)24-6-2-3-11-28-24;1-31(28,29)14-16-6-5-15(12-21(16)30-11-9-23)22(27)26-17-7-8-19(24)18(13-17)20-4-2-3-10-25-20/h2-3,6-11,16-17H,4-5,12-15,18H2,1H3,(H,29,31);2-8,10,12-13H,9,11,14H2,1H3,(H,26,27).
What are the key properties of 3-(2-bromoethoxy)-N-(4-chloro-3-pyridin-2-ylphenyl)-4-(methylsulfonylmethyl)benzamide;N-(4-chloro-3-pyridin-2-ylphenyl)-4-(methylsulfonylmethyl)-3-(2-pyrrolidin-1-ylethoxy)benzamide?
3-(2-bromoethoxy)-N-(4-chloro-3-pyridin-2-ylphenyl)-4-(methylsulfonylmethyl)benzamide;N-(4-chloro-3-pyridin-2-ylphenyl)-4-(methylsulfonylmethyl)-3-(2-pyrrolidin-1-ylethoxy)benzamide has a molecular weight of 1037.88 g/mol, XLogP of 9.65, 17 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromoethoxy)-N-(4-chloro-3-pyridin-2-ylphenyl)-4-(methylsulfonylmethyl)benzamide;N-(4-chloro-3-pyridin-2-ylphenyl)-4-(methylsulfonylmethyl)-3-(2-pyrrolidin-1-ylethoxy)benzamide is sourced from PubChem (CID 87195357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).